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

C25H35N3O4S — CID 71777749

IUPAC4-[3-[4-(cyclopentyl-hydroxy-pyridin-2-ylmethyl)piperidin-1-yl]propoxy]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(OCCCN2CCC(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)
InChIKeyNQXVDDGKDJESCO-UHFFFAOYSA-N
MW473.64 g/mol
LogP3.29
Rot. Bonds9

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

4-[3-[4-(cyclopentyl-hydroxy-pyridin-2-ylmethyl)piperidin-1-yl]propoxy]benzenesulfonamide (PubChem CID 71777749) has the molecular formula C25H35N3O4S and a molecular weight of 473.64 g/mol. Its IUPAC name is 4-[3-[4-(cyclopentyl-hydroxy-pyridin-2-ylmethyl)piperidin-1-yl]propoxy]benzenesulfonamide.

Molecular Properties

Compound Name4-[3-[4-(cyclopentyl-hydroxy-pyridin-2-ylmethyl)piperidin-1-yl]propoxy]benzenesulfonamide
PubChem CID71777749
Molecular FormulaC25H35N3O4S
Molecular Weight473.64 g/mol
Exact Mass473.23
IUPAC Name4-[3-[4-(cyclopentyl-hydroxy-pyridin-2-ylmethyl)piperidin-1-yl]propoxy]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(OCCCN2CCC(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)
InChIKeyNQXVDDGKDJESCO-UHFFFAOYSA-N
XLogP3.29
TPSA105.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.64
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(3-{4-[(S)-Cyclopentyl(Hydroxy)pyridin-2-Ylmethyl]piperidin-1-Yl}propoxy)benzonitrile
CID 71777739
4-(3-{4-[(S)-Cyclopentyl(Hydroxy)pyridin-2-Ylmethyl]piperidin-1-Yl}propoxy)benzenesulfonamide
CID 73010398
4-[3-[4-[(3-Fluorophenyl)-hydroxy-pyridin-2-ylmethyl]piperidin-1-yl]propoxy]benzenesulfonamide
CID 71777750
4-(3-(4-(Cyclopentyl(hydroxy)(pyridin-2-yl)methyl)piperidin-1-yl)propoxy)benzonitrile
CID 73297279
4-[3-[4-[Hydroxy-pyridin-2-yl-(1,3-thiazol-2-yl)methyl]piperidin-1-yl]propoxy]benzenesulfonamide
CID 122180078
4-[1-(4-Ethoxybenzenesulfonyl)piperidin-4-YL]pyridine
CID 16033054
4-[3-[4-[(S)-cyclopentyl-hydroxy-pyridin-2-ylmethyl]piperidin-1-ium-1-yl]propoxy]benzonitrile
CID 117072062
4-[3-[4-[(S)-cyclopentyl-hydroxy-pyridin-2-ylmethyl]piperidin-1-ium-1-yl]propoxy]benzenesulfonamide
CID 117072064
4-[3-[4-[(R)-cyclopentyl-hydroxy-pyridin-2-ylmethyl]piperidin-1-yl]propoxy]benzonitrile
CID 71777741
4-[3-[4-[(R)-cyclopentyl-hydroxy-pyridin-2-ylmethyl]piperidin-1-yl]propoxy]benzenesulfonamide
CID 73297283
2-[(3S,4S)-1-ethylsulfonyl-4-(pyridin-3-yloxymethyl)pyrrolidin-3-yl]pyridine
CID 110203302
2-(1-((2,3-Dihydrobenzo[b][1,4]dioxin-6-yl)sulfonyl)pyrrolidin-3-yl)pyridine
CID 71801563

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(cyclopentyl-hydroxy-pyridin-2-ylmethyl)piperidin-1-yl]propoxy]benzenesulfonamide?
The IUPAC name of 4-[3-[4-(cyclopentyl-hydroxy-pyridin-2-ylmethyl)piperidin-1-yl]propoxy]benzenesulfonamide (CID 71777749) is 4-[3-[4-(cyclopentyl-hydroxy-pyridin-2-ylmethyl)piperidin-1-yl]propoxy]benzenesulfonamide.
What is the SMILES notation for 4-[3-[4-(cyclopentyl-hydroxy-pyridin-2-ylmethyl)piperidin-1-yl]propoxy]benzenesulfonamide?
The canonical SMILES for 4-[3-[4-(cyclopentyl-hydroxy-pyridin-2-ylmethyl)piperidin-1-yl]propoxy]benzenesulfonamide is NS(=O)(=O)c1ccc(OCCCN2CCC(C(O)(c3ccccn3)C3CCCC3)CC2)cc1.
What is the InChIKey of 4-[3-[4-(cyclopentyl-hydroxy-pyridin-2-ylmethyl)piperidin-1-yl]propoxy]benzenesulfonamide?
The InChIKey is NQXVDDGKDJESCO-UHFFFAOYSA-N. 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).
What are the key properties of 4-[3-[4-(cyclopentyl-hydroxy-pyridin-2-ylmethyl)piperidin-1-yl]propoxy]benzenesulfonamide?
4-[3-[4-(cyclopentyl-hydroxy-pyridin-2-ylmethyl)piperidin-1-yl]propoxy]benzenesulfonamide has a molecular weight of 473.64 g/mol, XLogP of 3.29, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(cyclopentyl-hydroxy-pyridin-2-ylmethyl)piperidin-1-yl]propoxy]benzenesulfonamide is sourced from PubChem (CID 71777749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).