N-[(2S)-2-(3-chlorophenyl)-4-(4-phenylpiperidin-1-yl)butyl]-N-methylbenzenesulfonamide;hydrochloride

C28H34Cl2N2O2S — CID 70263958

IUPACN-[(2S)-2-(3-chlorophenyl)-4-(4-phenylpiperidin-1-yl)butyl]-N-methylbenzenesulfonamide;hydrochloride
SMILESCN(C[C@@H](CCN1CCC(c2ccccc2)CC1)c1cccc(Cl)c1)S(=O)(=O)c1ccccc1.Cl
InChIInChI=1S/C28H33ClN2O2S.ClH/c1-30(34(32,33)28-13-6-3-7-14-28)22-26(25-11-8-12-27(29)21-25)17-20-31-18-15-24(16-19-31)23-9-4-2-5-10-23;/h2-14,21,24,26H,15-20,22H2,1H3;1H/t26-;/m1./s1
InChIKeyZWIYMKUFKXXFHE-UFTMZEDQSA-N
MW533.57 g/mol
LogP6.44
Rot. Bonds9

About N-[(2S)-2-(3-chlorophenyl)-4-(4-phenylpiperidin-1-yl)butyl]-N-methylbenzenesulfonamide;hydrochloride

N-[(2S)-2-(3-chlorophenyl)-4-(4-phenylpiperidin-1-yl)butyl]-N-methylbenzenesulfonamide;hydrochloride (PubChem CID 70263958) has the molecular formula C28H34Cl2N2O2S and a molecular weight of 533.57 g/mol. Its IUPAC name is N-[(2S)-2-(3-chlorophenyl)-4-(4-phenylpiperidin-1-yl)butyl]-N-methylbenzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[(2S)-2-(3-chlorophenyl)-4-(4-phenylpiperidin-1-yl)butyl]-N-methylbenzenesulfonamide;hydrochloride
PubChem CID70263958
Molecular FormulaC28H34Cl2N2O2S
Molecular Weight533.57 g/mol
Exact Mass532.17
IUPAC NameN-[(2S)-2-(3-chlorophenyl)-4-(4-phenylpiperidin-1-yl)butyl]-N-methylbenzenesulfonamide;hydrochloride
SMILESCN(C[C@@H](CCN1CCC(c2ccccc2)CC1)c1cccc(Cl)c1)S(=O)(=O)c1ccccc1.Cl
InChIInChI=1S/C28H33ClN2O2S.ClH/c1-30(34(32,33)28-13-6-3-7-14-28)22-26(25-11-8-12-27(29)21-25)17-20-31-18-15-24(16-19-31)23-9-4-2-5-10-23;/h2-14,21,24,26H,15-20,22H2,1H3;1H/t26-;/m1./s1
InChIKeyZWIYMKUFKXXFHE-UFTMZEDQSA-N
XLogP6.44
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.57
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(3-chlorophenyl)-4-(3-phenylpiperidin-1-yl)butyl]-N-methylbenzenesulfonamide
CID 23285220
N-[4-(4-tert-butylpiperidin-1-yl)-2-(3-chlorophenyl)butyl]-N-methylbenzenesulfonamide
CID 23285252
N-[2-(4-fluoro-3-methylphenyl)-4-(4-phenylpiperidin-1-yl)butyl]-N-methylbenzenesulfonamide;hydrochloride
CID 23285339
N-[2-(3-chlorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-N-methylbenzenesulfonamide
CID 23285232
methyl 2-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-(3-chlorophenyl)butyl]piperidin-4-yl]benzoate;hydrochloride
CID 70262323
N-[(2S)-2-(3-chlorophenyl)-4-(4-phenylpiperazin-1-yl)butyl]-N-methylbenzenesulfonamide
CID 5481727
N-[(2S)-4-[4-(2-benzyltetrazol-5-yl)piperidin-1-yl]-2-(3-chlorophenyl)butyl]-N-methylbenzenesulfonamide
CID 54086626
N-[4-(4-acetyl-4-phenylpiperidin-1-yl)-2-(3-chlorophenyl)butyl]-N-methylbenzenesulfonamide;hydrochloride
CID 23285284
N-[(2S)-2-(3-chlorophenyl)-4-(4-pyridin-4-ylpiperazin-1-yl)butyl]-N-methylbenzenesulfonamide
CID 54375731
N-methyl-N-[(2S)-4-(4-phenylpiperidin-1-yl)-2-thiophen-2-ylbutyl]benzenesulfonamide
CID 102462473
N-[2-(3-chlorophenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-N-methylbenzenesulfonamide
CID 57055817
N-[(2S)-2-(3-chlorophenyl)-4-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylbutyl]-N-methylbenzenesulfonamide
CID 5481711

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(3-chlorophenyl)-4-(4-phenylpiperidin-1-yl)butyl]-N-methylbenzenesulfonamide;hydrochloride?
The IUPAC name of N-[(2S)-2-(3-chlorophenyl)-4-(4-phenylpiperidin-1-yl)butyl]-N-methylbenzenesulfonamide;hydrochloride (CID 70263958) is N-[(2S)-2-(3-chlorophenyl)-4-(4-phenylpiperidin-1-yl)butyl]-N-methylbenzenesulfonamide;hydrochloride.
What is the SMILES notation for N-[(2S)-2-(3-chlorophenyl)-4-(4-phenylpiperidin-1-yl)butyl]-N-methylbenzenesulfonamide;hydrochloride?
The canonical SMILES for N-[(2S)-2-(3-chlorophenyl)-4-(4-phenylpiperidin-1-yl)butyl]-N-methylbenzenesulfonamide;hydrochloride is CN(C[C@@H](CCN1CCC(c2ccccc2)CC1)c1cccc(Cl)c1)S(=O)(=O)c1ccccc1.Cl.
What is the InChIKey of N-[(2S)-2-(3-chlorophenyl)-4-(4-phenylpiperidin-1-yl)butyl]-N-methylbenzenesulfonamide;hydrochloride?
The InChIKey is ZWIYMKUFKXXFHE-UFTMZEDQSA-N. The full InChI is InChI=1S/C28H33ClN2O2S.ClH/c1-30(34(32,33)28-13-6-3-7-14-28)22-26(25-11-8-12-27(29)21-25)17-20-31-18-15-24(16-19-31)23-9-4-2-5-10-23;/h2-14,21,24,26H,15-20,22H2,1H3;1H/t26-;/m1./s1.
What are the key properties of N-[(2S)-2-(3-chlorophenyl)-4-(4-phenylpiperidin-1-yl)butyl]-N-methylbenzenesulfonamide;hydrochloride?
N-[(2S)-2-(3-chlorophenyl)-4-(4-phenylpiperidin-1-yl)butyl]-N-methylbenzenesulfonamide;hydrochloride has a molecular weight of 533.57 g/mol, XLogP of 6.44, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(3-chlorophenyl)-4-(4-phenylpiperidin-1-yl)butyl]-N-methylbenzenesulfonamide;hydrochloride is sourced from PubChem (CID 70263958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).