N-[4-(4-benzhydrylpiperazine-1-carbonyl)phenyl]-4-chloro-N-methylbenzenesulfonamide

C31H30ClN3O3S — CID 4275208

IUPACN-[4-(4-benzhydrylpiperazine-1-carbonyl)phenyl]-4-chloro-N-methylbenzenesulfonamide
SMILESCN(c1ccc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C31H30ClN3O3S/c1-33(39(37,38)29-18-14-27(32)15-19-29)28-16-12-26(13-17-28)31(36)35-22-20-34(21-23-35)30(24-8-4-2-5-9-24)25-10-6-3-7-11-25/h2-19,30H,20-23H2,1H3
InChIKeyVCZGBIIFERUTER-UHFFFAOYSA-N
MW560.12 g/mol
LogP5.71
Rot. Bonds7

About N-[4-(4-benzhydrylpiperazine-1-carbonyl)phenyl]-4-chloro-N-methylbenzenesulfonamide

N-[4-(4-benzhydrylpiperazine-1-carbonyl)phenyl]-4-chloro-N-methylbenzenesulfonamide (PubChem CID 4275208) has the molecular formula C31H30ClN3O3S and a molecular weight of 560.12 g/mol. Its IUPAC name is N-[4-(4-benzhydrylpiperazine-1-carbonyl)phenyl]-4-chloro-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(4-benzhydrylpiperazine-1-carbonyl)phenyl]-4-chloro-N-methylbenzenesulfonamide
PubChem CID4275208
Molecular FormulaC31H30ClN3O3S
Molecular Weight560.12 g/mol
Exact Mass559.17
IUPAC NameN-[4-(4-benzhydrylpiperazine-1-carbonyl)phenyl]-4-chloro-N-methylbenzenesulfonamide
SMILESCN(c1ccc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C31H30ClN3O3S/c1-33(39(37,38)29-18-14-27(32)15-19-29)28-16-12-26(13-17-28)31(36)35-22-20-34(21-23-35)30(24-8-4-2-5-9-24)25-10-6-3-7-11-25/h2-19,30H,20-23H2,1H3
InChIKeyVCZGBIIFERUTER-UHFFFAOYSA-N
XLogP5.71
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.12
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[4-[4-[benzenesulfonyl(methyl)amino]benzoyl]piperazine-1-carbonyl]phenyl]-N-methylbenzenesulfonamide
CID 3119066
4-chloro-N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N-methylbenzenesulfonamide
CID 2228314
N-methyl-4-(4-methylpiperazine-1-carbonyl)-N-phenylbenzenesulfonamide
CID 2473147
[4-[(R)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(4-chlorophenyl)methanone
CID 92769694
N-methyl-N-phenyl-4-(4-phenylpiperazine-1-carbonyl)benzenesulfonamide
CID 2715498
N-methyl-N-[4-(4-methylpiperidine-1-carbonyl)phenyl]benzenesulfonamide
CID 1107832
(4-benzhydrylpiperazin-1-yl)-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 1033393
N-[4-[4-(2-hydroxybenzoyl)piperazine-1-carbonyl]phenyl]-N,4-dimethylbenzenesulfonamide
CID 55646194
4-(4-aminopiperidine-1-carbonyl)-N-methyl-N-phenylbenzenesulfonamide;hydrochloride
CID 119375145
N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-benzyl-4-chlorobenzenesulfonamide
CID 1002153
N-[4-(4-benzhydrylpiperazine-1-carbonyl)phenyl]methanesulfonamide
CID 2972888
N-[1-(4-chlorophenyl)ethyl]-4-[methyl(phenyl)sulfamoyl]benzamide
CID 112761400

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-benzhydrylpiperazine-1-carbonyl)phenyl]-4-chloro-N-methylbenzenesulfonamide?
The IUPAC name of N-[4-(4-benzhydrylpiperazine-1-carbonyl)phenyl]-4-chloro-N-methylbenzenesulfonamide (CID 4275208) is N-[4-(4-benzhydrylpiperazine-1-carbonyl)phenyl]-4-chloro-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[4-(4-benzhydrylpiperazine-1-carbonyl)phenyl]-4-chloro-N-methylbenzenesulfonamide?
The canonical SMILES for N-[4-(4-benzhydrylpiperazine-1-carbonyl)phenyl]-4-chloro-N-methylbenzenesulfonamide is CN(c1ccc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of N-[4-(4-benzhydrylpiperazine-1-carbonyl)phenyl]-4-chloro-N-methylbenzenesulfonamide?
The InChIKey is VCZGBIIFERUTER-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClN3O3S/c1-33(39(37,38)29-18-14-27(32)15-19-29)28-16-12-26(13-17-28)31(36)35-22-20-34(21-23-35)30(24-8-4-2-5-9-24)25-10-6-3-7-11-25/h2-19,30H,20-23H2,1H3.
What are the key properties of N-[4-(4-benzhydrylpiperazine-1-carbonyl)phenyl]-4-chloro-N-methylbenzenesulfonamide?
N-[4-(4-benzhydrylpiperazine-1-carbonyl)phenyl]-4-chloro-N-methylbenzenesulfonamide has a molecular weight of 560.12 g/mol, XLogP of 5.71, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-benzhydrylpiperazine-1-carbonyl)phenyl]-4-chloro-N-methylbenzenesulfonamide is sourced from PubChem (CID 4275208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).