N-[(2S)-2-(3-chlorophenyl)-4-(4-pyridin-4-ylpiperazin-1-yl)butyl]-N-methylbenzenesulfonamide

C26H31ClN4O2S — CID 54375731

IUPACN-[(2S)-2-(3-chlorophenyl)-4-(4-pyridin-4-ylpiperazin-1-yl)butyl]-N-methylbenzenesulfonamide
SMILESCN(C[C@@H](CCN1CCN(c2ccncc2)CC1)c1cccc(Cl)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H31ClN4O2S/c1-29(34(32,33)26-8-3-2-4-9-26)21-23(22-6-5-7-24(27)20-22)12-15-30-16-18-31(19-17-30)25-10-13-28-14-11-25/h2-11,13-14,20,23H,12,15-19,21H2,1H3/t23-/m1/s1
InChIKeyUWJCJVHBFPIAJT-HSZRJFAPSA-N
MW499.08 g/mol
LogP4.35
Rot. Bonds9

About N-[(2S)-2-(3-chlorophenyl)-4-(4-pyridin-4-ylpiperazin-1-yl)butyl]-N-methylbenzenesulfonamide

N-[(2S)-2-(3-chlorophenyl)-4-(4-pyridin-4-ylpiperazin-1-yl)butyl]-N-methylbenzenesulfonamide (PubChem CID 54375731) has the molecular formula C26H31ClN4O2S and a molecular weight of 499.08 g/mol. Its IUPAC name is N-[(2S)-2-(3-chlorophenyl)-4-(4-pyridin-4-ylpiperazin-1-yl)butyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-2-(3-chlorophenyl)-4-(4-pyridin-4-ylpiperazin-1-yl)butyl]-N-methylbenzenesulfonamide
PubChem CID54375731
Molecular FormulaC26H31ClN4O2S
Molecular Weight499.08 g/mol
Exact Mass498.19
IUPAC NameN-[(2S)-2-(3-chlorophenyl)-4-(4-pyridin-4-ylpiperazin-1-yl)butyl]-N-methylbenzenesulfonamide
SMILESCN(C[C@@H](CCN1CCN(c2ccncc2)CC1)c1cccc(Cl)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H31ClN4O2S/c1-29(34(32,33)26-8-3-2-4-9-26)21-23(22-6-5-7-24(27)20-22)12-15-30-16-18-31(19-17-30)25-10-13-28-14-11-25/h2-11,13-14,20,23H,12,15-19,21H2,1H3/t23-/m1/s1
InChIKeyUWJCJVHBFPIAJT-HSZRJFAPSA-N
XLogP4.35
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.08
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S)-2-(3-chlorophenyl)-4-(4-phenylpiperazin-1-yl)butyl]-N-methylbenzenesulfonamide
CID 5481727
N-[2-(3-chlorophenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-N-methylbenzenesulfonamide
CID 57055817
N-[(2S)-2-(3-chlorophenyl)-4-(4-phenylpiperidin-1-yl)butyl]-N-methylbenzenesulfonamide;hydrochloride
CID 70263958
N-[4-(4-tert-butylpiperidin-1-yl)-2-(3-chlorophenyl)butyl]-N-methylbenzenesulfonamide
CID 23285252
N-[2-(3-chlorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-N-methylbenzenesulfonamide
CID 23285232
N-[2-(3-chlorophenyl)-4-(3-phenylpiperidin-1-yl)butyl]-N-methylbenzenesulfonamide
CID 23285220
N-[(2S)-2-(3-chlorophenyl)-4-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylbutyl]-N-methylbenzenesulfonamide
CID 5481711
N-[4-(4-acetyl-4-phenylpiperidin-1-yl)-2-(3-chlorophenyl)butyl]-N-methylbenzenesulfonamide;hydrochloride
CID 23285284
N-[(2S)-4-[4-(2-benzyltetrazol-5-yl)piperidin-1-yl]-2-(3-chlorophenyl)butyl]-N-methylbenzenesulfonamide
CID 54086626
N-[(2S)-2-(3-chlorophenyl)-4-(4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)butyl]-N-methylbenzenesulfonamide
CID 5481718
N-methyl-N-(2-phenyl-4-piperidin-1-ylbutyl)benzenesulfonamide
CID 23285239
methyl 2-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-(3-chlorophenyl)butyl]piperidin-4-yl]benzoate;hydrochloride
CID 70262323

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(3-chlorophenyl)-4-(4-pyridin-4-ylpiperazin-1-yl)butyl]-N-methylbenzenesulfonamide?
The IUPAC name of N-[(2S)-2-(3-chlorophenyl)-4-(4-pyridin-4-ylpiperazin-1-yl)butyl]-N-methylbenzenesulfonamide (CID 54375731) is N-[(2S)-2-(3-chlorophenyl)-4-(4-pyridin-4-ylpiperazin-1-yl)butyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[(2S)-2-(3-chlorophenyl)-4-(4-pyridin-4-ylpiperazin-1-yl)butyl]-N-methylbenzenesulfonamide?
The canonical SMILES for N-[(2S)-2-(3-chlorophenyl)-4-(4-pyridin-4-ylpiperazin-1-yl)butyl]-N-methylbenzenesulfonamide is CN(C[C@@H](CCN1CCN(c2ccncc2)CC1)c1cccc(Cl)c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-[(2S)-2-(3-chlorophenyl)-4-(4-pyridin-4-ylpiperazin-1-yl)butyl]-N-methylbenzenesulfonamide?
The InChIKey is UWJCJVHBFPIAJT-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H31ClN4O2S/c1-29(34(32,33)26-8-3-2-4-9-26)21-23(22-6-5-7-24(27)20-22)12-15-30-16-18-31(19-17-30)25-10-13-28-14-11-25/h2-11,13-14,20,23H,12,15-19,21H2,1H3/t23-/m1/s1.
What are the key properties of N-[(2S)-2-(3-chlorophenyl)-4-(4-pyridin-4-ylpiperazin-1-yl)butyl]-N-methylbenzenesulfonamide?
N-[(2S)-2-(3-chlorophenyl)-4-(4-pyridin-4-ylpiperazin-1-yl)butyl]-N-methylbenzenesulfonamide has a molecular weight of 499.08 g/mol, XLogP of 4.35, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(3-chlorophenyl)-4-(4-pyridin-4-ylpiperazin-1-yl)butyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 54375731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).