N-(3-bromophenyl)sulfonyl-4-[4-[[2-(4-chlorophenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]benzamide

C30H31BrClN3O3S — CID 46842583

IUPACN-(3-bromophenyl)sulfonyl-4-[4-[[2-(4-chlorophenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]benzamide
SMILESO=C(NS(=O)(=O)c1cccc(Br)c1)c1ccc(N2CCN(CC3=C(c4ccc(Cl)cc4)CCCC3)CC2)cc1
InChIInChI=1S/C30H31BrClN3O3S/c31-25-5-3-6-28(20-25)39(37,38)33-30(36)23-10-14-27(15-11-23)35-18-16-34(17-19-35)21-24-4-1-2-7-29(24)22-8-12-26(32)13-9-22/h3,5-6,8-15,20H,1-2,4,7,16-19,21H2,(H,33,36)
InChIKeyDCKVKZZRSYAHLG-UHFFFAOYSA-N
MW629.02 g/mol
LogP6.37
Rot. Bonds7

About N-(3-bromophenyl)sulfonyl-4-[4-[[2-(4-chlorophenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]benzamide

N-(3-bromophenyl)sulfonyl-4-[4-[[2-(4-chlorophenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]benzamide (PubChem CID 46842583) has the molecular formula C30H31BrClN3O3S and a molecular weight of 629.02 g/mol. Its IUPAC name is N-(3-bromophenyl)sulfonyl-4-[4-[[2-(4-chlorophenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]benzamide.

Molecular Properties

Compound NameN-(3-bromophenyl)sulfonyl-4-[4-[[2-(4-chlorophenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]benzamide
PubChem CID46842583
Molecular FormulaC30H31BrClN3O3S
Molecular Weight629.02 g/mol
Exact Mass627.10
IUPAC NameN-(3-bromophenyl)sulfonyl-4-[4-[[2-(4-chlorophenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]benzamide
SMILESO=C(NS(=O)(=O)c1cccc(Br)c1)c1ccc(N2CCN(CC3=C(c4ccc(Cl)cc4)CCCC3)CC2)cc1
InChIInChI=1S/C30H31BrClN3O3S/c31-25-5-3-6-28(20-25)39(37,38)33-30(36)23-10-14-27(15-11-23)35-18-16-34(17-19-35)21-24-4-1-2-7-29(24)22-8-12-26(32)13-9-22/h3,5-6,8-15,20H,1-2,4,7,16-19,21H2,(H,33,36)
InChIKeyDCKVKZZRSYAHLG-UHFFFAOYSA-N
XLogP6.37
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.02
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-[[2-(4-chlorophenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(3R)-1-phenylpentan-3-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 131976367
4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-methylsulfonylbenzamide
CID 135157296
4-[4-[[2-(4-chlorophenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-5-morpholin-4-yl-1-phenylsulfanylpentan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 16678868
N-[3-[chloro(difluoro)methyl]sulfonyl-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]benzamide
CID 25118585
4-[4-[[2-(4-chlorophenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 57330657
ethyl 4-[4-[[(1Z)-2-(4-chlorophenyl)cycloocten-1-yl]methyl]piperazin-1-yl]benzoate
CID 25140338
4-[4-[[2-(4-chlorophenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(2,6-dimethylmorpholin-4-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 87325904
N-[4-amino-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[1-[[2-(4-chlorophenyl)cyclohexen-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide
CID 131976543
N-[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]sulfonylquinoline-3-carboxamide
CID 162476584
4-[4-[[2-(4-chlorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]-N-[3-(1,1-difluoroethylsulfinyl)-4-[[(2R)-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide
CID 131976416
4-[4-[[2-(4-chlorophenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[cyclopropyl(cyclopropylmethyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 87325280
4-[4-[[2-(4-chlorophenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 25119304

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)sulfonyl-4-[4-[[2-(4-chlorophenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]benzamide?
The IUPAC name of N-(3-bromophenyl)sulfonyl-4-[4-[[2-(4-chlorophenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]benzamide (CID 46842583) is N-(3-bromophenyl)sulfonyl-4-[4-[[2-(4-chlorophenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]benzamide.
What is the SMILES notation for N-(3-bromophenyl)sulfonyl-4-[4-[[2-(4-chlorophenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]benzamide?
The canonical SMILES for N-(3-bromophenyl)sulfonyl-4-[4-[[2-(4-chlorophenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]benzamide is O=C(NS(=O)(=O)c1cccc(Br)c1)c1ccc(N2CCN(CC3=C(c4ccc(Cl)cc4)CCCC3)CC2)cc1.
What is the InChIKey of N-(3-bromophenyl)sulfonyl-4-[4-[[2-(4-chlorophenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]benzamide?
The InChIKey is DCKVKZZRSYAHLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31BrClN3O3S/c31-25-5-3-6-28(20-25)39(37,38)33-30(36)23-10-14-27(15-11-23)35-18-16-34(17-19-35)21-24-4-1-2-7-29(24)22-8-12-26(32)13-9-22/h3,5-6,8-15,20H,1-2,4,7,16-19,21H2,(H,33,36).
What are the key properties of N-(3-bromophenyl)sulfonyl-4-[4-[[2-(4-chlorophenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]benzamide?
N-(3-bromophenyl)sulfonyl-4-[4-[[2-(4-chlorophenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]benzamide has a molecular weight of 629.02 g/mol, XLogP of 6.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)sulfonyl-4-[4-[[2-(4-chlorophenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]benzamide is sourced from PubChem (CID 46842583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).