N-[2-(3-chlorophenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-N-methylbenzenesulfonamide

C28H34ClN3O3S — CID 57055817

IUPACN-[2-(3-chlorophenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-N-methylbenzenesulfonamide
SMILESCOc1ccccc1N1CCN(CCC(CN(C)S(=O)(=O)c2ccccc2)c2cccc(Cl)c2)CC1
InChIInChI=1S/C28H34ClN3O3S/c1-30(36(33,34)26-11-4-3-5-12-26)22-24(23-9-8-10-25(29)21-23)15-16-31-17-19-32(20-18-31)27-13-6-7-14-28(27)35-2/h3-14,21,24H,15-20,22H2,1-2H3
InChIKeyIRHQMKCPOSQJQT-UHFFFAOYSA-N
MW528.12 g/mol
LogP4.97
Rot. Bonds10

About N-[2-(3-chlorophenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-N-methylbenzenesulfonamide

N-[2-(3-chlorophenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-N-methylbenzenesulfonamide (PubChem CID 57055817) has the molecular formula C28H34ClN3O3S and a molecular weight of 528.12 g/mol. Its IUPAC name is N-[2-(3-chlorophenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(3-chlorophenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-N-methylbenzenesulfonamide
PubChem CID57055817
Molecular FormulaC28H34ClN3O3S
Molecular Weight528.12 g/mol
Exact Mass527.20
IUPAC NameN-[2-(3-chlorophenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-N-methylbenzenesulfonamide
SMILESCOc1ccccc1N1CCN(CCC(CN(C)S(=O)(=O)c2ccccc2)c2cccc(Cl)c2)CC1
InChIInChI=1S/C28H34ClN3O3S/c1-30(36(33,34)26-11-4-3-5-12-26)22-24(23-9-8-10-25(29)21-23)15-16-31-17-19-32(20-18-31)27-13-6-7-14-28(27)35-2/h3-14,21,24H,15-20,22H2,1-2H3
InChIKeyIRHQMKCPOSQJQT-UHFFFAOYSA-N
XLogP4.97
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.12
LogP ≤ 54.97
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-[(2S)-2-(3-chlorophenyl)-4-(4-pyridin-4-ylpiperazin-1-yl)butyl]-N-methylbenzenesulfonamide
CID 54375731
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-[4-(4-acetyl-4-phenylpiperidin-1-yl)-2-(3-chlorophenyl)butyl]-N-methylbenzenesulfonamide;hydrochloride
CID 23285284
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-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
N-[2-(3-chlorophenyl)-4-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]butyl]-N-methylbenzenesulfonamide;hydrochloride
CID 23285332
benzyl N-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-(3-chlorophenyl)butyl]piperidin-4-yl]-N-(cyclopropylmethyl)carbamate
CID 22893989
1-[2-(benzenesulfonyl)ethyl]-4-(2-methoxyphenyl)piperazine
CID 31338508

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chlorophenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-N-methylbenzenesulfonamide?
The IUPAC name of N-[2-(3-chlorophenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-N-methylbenzenesulfonamide (CID 57055817) is N-[2-(3-chlorophenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-(3-chlorophenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-N-methylbenzenesulfonamide?
The canonical SMILES for N-[2-(3-chlorophenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-N-methylbenzenesulfonamide is COc1ccccc1N1CCN(CCC(CN(C)S(=O)(=O)c2ccccc2)c2cccc(Cl)c2)CC1.
What is the InChIKey of N-[2-(3-chlorophenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-N-methylbenzenesulfonamide?
The InChIKey is IRHQMKCPOSQJQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClN3O3S/c1-30(36(33,34)26-11-4-3-5-12-26)22-24(23-9-8-10-25(29)21-23)15-16-31-17-19-32(20-18-31)27-13-6-7-14-28(27)35-2/h3-14,21,24H,15-20,22H2,1-2H3.
What are the key properties of N-[2-(3-chlorophenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-N-methylbenzenesulfonamide?
N-[2-(3-chlorophenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-N-methylbenzenesulfonamide has a molecular weight of 528.12 g/mol, XLogP of 4.97, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chlorophenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 57055817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).