2SE
4-(3-{4-[(S)-cyclopentyl(hydroxy)pyridin-2-ylmethyl]piperidin-1-yl}propoxy)benzenesulfonamide
| Created: | 2014-01-16 |
| Last modified: | 2014-03-05 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 68 |
| Chiral Atom Count | 1 |
| Bond Count | 71 |
| Aromatic Bond Count | 12 |
Chemical Component Summary | |
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| Name | 4-(3-{4-[(S)-cyclopentyl(hydroxy)pyridin-2-ylmethyl]piperidin-1-yl}propoxy)benzenesulfonamide |
| Systematic Name (OpenEye OEToolkits) | 4-[3-[4-[(S)-cyclopentyl-oxidanyl-pyridin-2-yl-methyl]piperidin-1-yl]propoxy]benzenesulfonamide |
| Formula | C25 H35 N3 O4 S |
| Molecular Weight | 473.628 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=S(=O)(N)c4ccc(OCCCN1CCC(CC1)C(O)(c2ncccc2)C3CCCC3)cc4 |
| SMILES | CACTVS | 3.385 | N[S](=O)(=O)c1ccc(OCCCN2CCC(CC2)[C](O)(C3CCCC3)c4ccccn4)cc1 |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1ccnc(c1)C(C2CCCC2)(C3CCN(CC3)CCCOc4ccc(cc4)S(=O)(=O)N)O |
| Canonical SMILES | CACTVS | 3.385 | N[S](=O)(=O)c1ccc(OCCCN2CCC(CC2)[C@@](O)(C3CCCC3)c4ccccn4)cc1 |
| Canonical SMILES | OpenEye OEToolkits | 1.7.6 | c1ccnc(c1)[C@](C2CCCC2)(C3CCN(CC3)CCCOc4ccc(cc4)S(=O)(=O)N)O |
| InChI | InChI | 1.03 | InChI=1S/C25H35N3O4S/c26-33(30,31)23-11-9-22(10-12-23)32-19-5-16-28-17-13-21(14-18-28)25(29,20-6-1-2-7-20)24-8-3-4-15-27-24/h3-4,8-12,15,20-21,29H,1-2,5-7,13-14,16-19H2,(H2,26,30,31)/t25-/m0/s1 |
| InChIKey | InChI | 1.03 | NQXVDDGKDJESCO-VWLOTQADSA-N |
Related Resource References
| Resource Name | Reference |
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| PubChem | 73010398 |
