N-(4-amino-3-ethylsulfonylphenyl)sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide

C32H33ClN4O5S2 — CID 131976456

IUPACN-(4-amino-3-ethylsulfonylphenyl)sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide
SMILESCCS(=O)(=O)c1cc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2)ccc1N
InChIInChI=1S/C32H33ClN4O5S2/c1-2-43(39,40)31-21-28(15-16-30(31)34)44(41,42)35-32(38)24-9-13-27(14-10-24)37-19-17-36(18-20-37)22-25-5-3-4-6-29(25)23-7-11-26(33)12-8-23/h3-16,21H,2,17-20,22,34H2,1H3,(H,35,38)
InChIKeyDYHYXNRLJPRFJX-UHFFFAOYSA-N
MW653.23 g/mol
LogP4.82
Rot. Bonds9

About N-(4-amino-3-ethylsulfonylphenyl)sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide

N-(4-amino-3-ethylsulfonylphenyl)sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide (PubChem CID 131976456) has the molecular formula C32H33ClN4O5S2 and a molecular weight of 653.23 g/mol. Its IUPAC name is N-(4-amino-3-ethylsulfonylphenyl)sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide.

Molecular Properties

Compound NameN-(4-amino-3-ethylsulfonylphenyl)sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide
PubChem CID131976456
Molecular FormulaC32H33ClN4O5S2
Molecular Weight653.23 g/mol
Exact Mass652.16
IUPAC NameN-(4-amino-3-ethylsulfonylphenyl)sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide
SMILESCCS(=O)(=O)c1cc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2)ccc1N
InChIInChI=1S/C32H33ClN4O5S2/c1-2-43(39,40)31-21-28(15-16-30(31)34)44(41,42)35-32(38)24-9-13-27(14-10-24)37-19-17-36(18-20-37)22-25-5-3-4-6-29(25)23-7-11-26(33)12-8-23/h3-16,21H,2,17-20,22,34H2,1H3,(H,35,38)
InChIKeyDYHYXNRLJPRFJX-UHFFFAOYSA-N
XLogP4.82
TPSA129.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500653.23
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze N-(4-amino-3-ethylsulfonylphenyl)sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-amino-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide
CID 131976472
N-[4-amino-2-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide
CID 131976296
4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide
CID 140679036
4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethoxy)-3-(trifluoromethyl)phenyl]sulfonylbenzamide
CID 67069450
N-[4-[[(2R)-1-(benzenesulfonyl)-5-(dimethylamino)pentan-2-yl]amino]-3-methylphenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide
CID 131976222
N-(benzenesulfonyl)-4-[4-[[2-[4-(trifluoromethyl)phenyl]phenyl]methyl]piperazin-1-yl]benzamide
CID 158400725
5-[[4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]benzenesulfonyl fluoride
CID 131976395
4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-4-ethylphenyl]sulfonylbenzamide
CID 131976435
N-[4-[[(2R)-6-amino-1-phenylsulfanylhexan-2-yl]amino]-3-methylphenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide
CID 131976237
N-(1-adamantylsulfonyl)-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide
CID 70695487
N-[3-[chloro(difluoro)methyl]sulfonyl-4-[[(2R)-4-(diethylamino)-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide
CID 87325893
4-[4-[[2-(3,4-dichlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-methyl-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide
CID 131975627

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-3-ethylsulfonylphenyl)sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide?
The IUPAC name of N-(4-amino-3-ethylsulfonylphenyl)sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide (CID 131976456) is N-(4-amino-3-ethylsulfonylphenyl)sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide.
What is the SMILES notation for N-(4-amino-3-ethylsulfonylphenyl)sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide?
The canonical SMILES for N-(4-amino-3-ethylsulfonylphenyl)sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide is CCS(=O)(=O)c1cc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2)ccc1N.
What is the InChIKey of N-(4-amino-3-ethylsulfonylphenyl)sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide?
The InChIKey is DYHYXNRLJPRFJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClN4O5S2/c1-2-43(39,40)31-21-28(15-16-30(31)34)44(41,42)35-32(38)24-9-13-27(14-10-24)37-19-17-36(18-20-37)22-25-5-3-4-6-29(25)23-7-11-26(33)12-8-23/h3-16,21H,2,17-20,22,34H2,1H3,(H,35,38).
What are the key properties of N-(4-amino-3-ethylsulfonylphenyl)sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide?
N-(4-amino-3-ethylsulfonylphenyl)sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide has a molecular weight of 653.23 g/mol, XLogP of 4.82, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-3-ethylsulfonylphenyl)sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide is sourced from PubChem (CID 131976456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).