4-[3-[4-[(S)-cyclopentyl-hydroxy-pyridin-2-ylmethyl]piperidin-1-ium-1-yl]propoxy]benzenesulfonamide

C25H36N3O4S+ — CID 117072064

IUPAC4-[3-[4-[(S)-cyclopentyl-hydroxy-pyridin-2-ylmethyl]piperidin-1-ium-1-yl]propoxy]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(OCCC[NH+]2CCC([C@](O)(c3ccccn3)C3CCCC3)CC2)cc1
InChIInChI=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)/p+1/t25-/m0/s1
InChIKeyNQXVDDGKDJESCO-VWLOTQADSA-O
MW474.65 g/mol
LogP1.87
Rot. Bonds9

About 4-[3-[4-[(S)-cyclopentyl-hydroxy-pyridin-2-ylmethyl]piperidin-1-ium-1-yl]propoxy]benzenesulfonamide

4-[3-[4-[(S)-cyclopentyl-hydroxy-pyridin-2-ylmethyl]piperidin-1-ium-1-yl]propoxy]benzenesulfonamide (PubChem CID 117072064) has the molecular formula C25H36N3O4S+ and a molecular weight of 474.65 g/mol. Its IUPAC name is 4-[3-[4-[(S)-cyclopentyl-hydroxy-pyridin-2-ylmethyl]piperidin-1-ium-1-yl]propoxy]benzenesulfonamide.

Molecular Properties

Compound Name4-[3-[4-[(S)-cyclopentyl-hydroxy-pyridin-2-ylmethyl]piperidin-1-ium-1-yl]propoxy]benzenesulfonamide
PubChem CID117072064
Molecular FormulaC25H36N3O4S+
Molecular Weight474.65 g/mol
Exact Mass474.24
IUPAC Name4-[3-[4-[(S)-cyclopentyl-hydroxy-pyridin-2-ylmethyl]piperidin-1-ium-1-yl]propoxy]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(OCCC[NH+]2CCC([C@](O)(c3ccccn3)C3CCCC3)CC2)cc1
InChIInChI=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)/p+1/t25-/m0/s1
InChIKeyNQXVDDGKDJESCO-VWLOTQADSA-O
XLogP1.87
TPSA106.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.65
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[3-[4-[(S)-cyclopentyl-hydroxy-pyridin-2-ylmethyl]piperidin-1-ium-1-yl]propoxy]benzenesulfonamide with MolForge

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Related Compounds

4-(3-{4-[(S)-Cyclopentyl(Hydroxy)pyridin-2-Ylmethyl]piperidin-1-Yl}propoxy)benzenesulfonamide
CID 73010398
4-(3-(4-(Cyclopentyl(hydroxy)(pyridin-2-yl)methyl)piperidin-1-yl)propoxy)benzenesulfonamide
CID 71777749
4-[3-[4-[(3-Fluorophenyl)-hydroxy-pyridin-2-ylmethyl]piperidin-1-yl]propoxy]benzenesulfonamide
CID 71777750
N-(4-{2-[(S)-2-Hydroxy-3-(pyridin-3-yloxy)-propylamino]-ethyl}-phenyl)-4-methoxy-benzenesulfonamide
CID 44307343
4-[3-[4-[Hydroxy-pyridin-2-yl-(1,3-thiazol-2-yl)methyl]piperidin-1-yl]propoxy]benzenesulfonamide
CID 122180078
N-[1-[2-(2-propan-2-ylphenoxy)ethyl]piperidin-4-yl]pyridine-3-sulfonamide
CID 127027386
4-[3-[4-[(S)-cyclopentyl-hydroxy-pyridin-2-ylmethyl]piperidin-1-ium-1-yl]propoxy]benzonitrile
CID 117072062
4-[3-[4-[(R)-cyclopentyl-hydroxy-pyridin-2-ylmethyl]piperidin-1-yl]propoxy]benzenesulfonamide
CID 73297283
4-ethoxy-3-fluoro-N-(pyridin-3-yl(tetrahydro-2H-pyran-4-yl)methyl)benzenesulfonamide
CID 91629849
3-[(3S)-3-phenoxypyrrolidin-1-yl]-4-pyridin-2-ylpiperidin-4-ol
CID 136585231
N-[2-[2-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-2-oxoethoxy]ethyl]-N-methyl-4-(trifluoromethoxy)benzenesulfonamide
CID 25009258
N-[2-[4-(5-fluoro-2-pyridinyl)-4-hydroxypiperidin-1-yl]phenyl]-4-methoxybenzenesulfonamide
CID 178956317

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[(S)-cyclopentyl-hydroxy-pyridin-2-ylmethyl]piperidin-1-ium-1-yl]propoxy]benzenesulfonamide?
The IUPAC name of 4-[3-[4-[(S)-cyclopentyl-hydroxy-pyridin-2-ylmethyl]piperidin-1-ium-1-yl]propoxy]benzenesulfonamide (CID 117072064) is 4-[3-[4-[(S)-cyclopentyl-hydroxy-pyridin-2-ylmethyl]piperidin-1-ium-1-yl]propoxy]benzenesulfonamide.
What is the SMILES notation for 4-[3-[4-[(S)-cyclopentyl-hydroxy-pyridin-2-ylmethyl]piperidin-1-ium-1-yl]propoxy]benzenesulfonamide?
The canonical SMILES for 4-[3-[4-[(S)-cyclopentyl-hydroxy-pyridin-2-ylmethyl]piperidin-1-ium-1-yl]propoxy]benzenesulfonamide is NS(=O)(=O)c1ccc(OCCC[NH+]2CCC([C@](O)(c3ccccn3)C3CCCC3)CC2)cc1.
What is the InChIKey of 4-[3-[4-[(S)-cyclopentyl-hydroxy-pyridin-2-ylmethyl]piperidin-1-ium-1-yl]propoxy]benzenesulfonamide?
The InChIKey is NQXVDDGKDJESCO-VWLOTQADSA-O. The full InChI is 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)/p+1/t25-/m0/s1.
What are the key properties of 4-[3-[4-[(S)-cyclopentyl-hydroxy-pyridin-2-ylmethyl]piperidin-1-ium-1-yl]propoxy]benzenesulfonamide?
4-[3-[4-[(S)-cyclopentyl-hydroxy-pyridin-2-ylmethyl]piperidin-1-ium-1-yl]propoxy]benzenesulfonamide has a molecular weight of 474.65 g/mol, XLogP of 1.87, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[(S)-cyclopentyl-hydroxy-pyridin-2-ylmethyl]piperidin-1-ium-1-yl]propoxy]benzenesulfonamide is sourced from PubChem (CID 117072064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).