N-[2-(3-chlorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-N-methylbenzenesulfonamide

C27H38ClN3O2S — CID 23285232

IUPACN-[2-(3-chlorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-N-methylbenzenesulfonamide
SMILESCN(CC(CCN1CCC(N2CCCCC2)CC1)c1cccc(Cl)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H38ClN3O2S/c1-29(34(32,33)27-11-4-2-5-12-27)22-24(23-9-8-10-25(28)21-23)13-18-30-19-14-26(15-20-30)31-16-6-3-7-17-31/h2,4-5,8-12,21,24,26H,3,6-7,13-20,22H2,1H3
InChIKeyCYPMIXPTEQRPJE-UHFFFAOYSA-N
MW504.14 g/mol
LogP5.08
Rot. Bonds9

About N-[2-(3-chlorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-N-methylbenzenesulfonamide

N-[2-(3-chlorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-N-methylbenzenesulfonamide (PubChem CID 23285232) has the molecular formula C27H38ClN3O2S and a molecular weight of 504.14 g/mol. Its IUPAC name is N-[2-(3-chlorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(3-chlorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-N-methylbenzenesulfonamide
PubChem CID23285232
Molecular FormulaC27H38ClN3O2S
Molecular Weight504.14 g/mol
Exact Mass503.24
IUPAC NameN-[2-(3-chlorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-N-methylbenzenesulfonamide
SMILESCN(CC(CCN1CCC(N2CCCCC2)CC1)c1cccc(Cl)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H38ClN3O2S/c1-29(34(32,33)27-11-4-2-5-12-27)22-24(23-9-8-10-25(28)21-23)13-18-30-19-14-26(15-20-30)31-16-6-3-7-17-31/h2,4-5,8-12,21,24,26H,3,6-7,13-20,22H2,1H3
InChIKeyCYPMIXPTEQRPJE-UHFFFAOYSA-N
XLogP5.08
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.14
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(4-tert-butylpiperidin-1-yl)-2-(3-chlorophenyl)butyl]-N-methylbenzenesulfonamide
CID 23285252
N-[(2S)-2-(3-chlorophenyl)-4-(4-phenylpiperidin-1-yl)butyl]-N-methylbenzenesulfonamide;hydrochloride
CID 70263958
N-[2-(3-chlorophenyl)-4-(3-phenylpiperidin-1-yl)butyl]-N-methylbenzenesulfonamide
CID 23285220
N-[(2S)-2-(3-chlorophenyl)-4-(4-phenylpiperazin-1-yl)butyl]-N-methylbenzenesulfonamide
CID 5481727
N-methyl-N-(2-phenyl-4-piperidin-1-ylbutyl)benzenesulfonamide
CID 23285239
N-[(2S)-2-(3-chlorophenyl)-4-(4-pyridin-4-ylpiperazin-1-yl)butyl]-N-methylbenzenesulfonamide
CID 54375731
methyl 2-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-(3-chlorophenyl)butyl]piperidin-4-yl]benzoate;hydrochloride
CID 70262323
N-[(2S)-4-[4-(2-benzyltetrazol-5-yl)piperidin-1-yl]-2-(3-chlorophenyl)butyl]-N-methylbenzenesulfonamide
CID 54086626
N-[2-(3-chlorophenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-N-methylbenzenesulfonamide
CID 57055817
N-[4-(4-acetyl-4-phenylpiperidin-1-yl)-2-(3-chlorophenyl)butyl]-N-methylbenzenesulfonamide;hydrochloride
CID 23285284
N-[(2S)-2-(3-chlorophenyl)-4-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylbutyl]-N-methylbenzenesulfonamide
CID 5481711
benzyl N-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-(3-chlorophenyl)butyl]piperidin-4-yl]-N-(cyclopropylmethyl)carbamate
CID 22893989

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chlorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-N-methylbenzenesulfonamide?
The IUPAC name of N-[2-(3-chlorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-N-methylbenzenesulfonamide (CID 23285232) is N-[2-(3-chlorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-(3-chlorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-N-methylbenzenesulfonamide?
The canonical SMILES for N-[2-(3-chlorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-N-methylbenzenesulfonamide is CN(CC(CCN1CCC(N2CCCCC2)CC1)c1cccc(Cl)c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-[2-(3-chlorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-N-methylbenzenesulfonamide?
The InChIKey is CYPMIXPTEQRPJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38ClN3O2S/c1-29(34(32,33)27-11-4-2-5-12-27)22-24(23-9-8-10-25(28)21-23)13-18-30-19-14-26(15-20-30)31-16-6-3-7-17-31/h2,4-5,8-12,21,24,26H,3,6-7,13-20,22H2,1H3.
What are the key properties of N-[2-(3-chlorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-N-methylbenzenesulfonamide?
N-[2-(3-chlorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-N-methylbenzenesulfonamide has a molecular weight of 504.14 g/mol, XLogP of 5.08, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chlorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 23285232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).