[4-[3-[(3-chlorophenyl)-(4-methylpentyl)sulfamoyl]anilino]-4-oxo-1-phenylbutan-2-yl]carbamic acid

C29H34ClN3O5S — CID 68898837

IUPAC[4-[3-[(3-chlorophenyl)-(4-methylpentyl)sulfamoyl]anilino]-4-oxo-1-phenylbutan-2-yl]carbamic acid
SMILESCC(C)CCCN(c1cccc(Cl)c1)S(=O)(=O)c1cccc(NC(=O)CC(Cc2ccccc2)NC(=O)O)c1
InChIInChI=1S/C29H34ClN3O5S/c1-21(2)9-8-16-33(26-14-6-12-23(30)18-26)39(37,38)27-15-7-13-24(19-27)31-28(34)20-25(32-29(35)36)17-22-10-4-3-5-11-22/h3-7,10-15,18-19,21,25,32H,8-9,16-17,20H2,1-2H3,(H,31,34)(H,35,36)
InChIKeyJDTOSBSUUNIWBG-UHFFFAOYSA-N
MW572.13 g/mol
LogP6.18
Rot. Bonds13

About [4-[3-[(3-chlorophenyl)-(4-methylpentyl)sulfamoyl]anilino]-4-oxo-1-phenylbutan-2-yl]carbamic acid

[4-[3-[(3-chlorophenyl)-(4-methylpentyl)sulfamoyl]anilino]-4-oxo-1-phenylbutan-2-yl]carbamic acid (PubChem CID 68898837) has the molecular formula C29H34ClN3O5S and a molecular weight of 572.13 g/mol. Its IUPAC name is [4-[3-[(3-chlorophenyl)-(4-methylpentyl)sulfamoyl]anilino]-4-oxo-1-phenylbutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[4-[3-[(3-chlorophenyl)-(4-methylpentyl)sulfamoyl]anilino]-4-oxo-1-phenylbutan-2-yl]carbamic acid
PubChem CID68898837
Molecular FormulaC29H34ClN3O5S
Molecular Weight572.13 g/mol
Exact Mass571.19
IUPAC Name[4-[3-[(3-chlorophenyl)-(4-methylpentyl)sulfamoyl]anilino]-4-oxo-1-phenylbutan-2-yl]carbamic acid
SMILESCC(C)CCCN(c1cccc(Cl)c1)S(=O)(=O)c1cccc(NC(=O)CC(Cc2ccccc2)NC(=O)O)c1
InChIInChI=1S/C29H34ClN3O5S/c1-21(2)9-8-16-33(26-14-6-12-23(30)18-26)39(37,38)27-15-7-13-24(19-27)31-28(34)20-25(32-29(35)36)17-22-10-4-3-5-11-22/h3-7,10-15,18-19,21,25,32H,8-9,16-17,20H2,1-2H3,(H,31,34)(H,35,36)
InChIKeyJDTOSBSUUNIWBG-UHFFFAOYSA-N
XLogP6.18
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.13
LogP ≤ 56.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-chloro-N-[3-(3-phenylpropanoylamino)phenyl]sulfonylanilino)-3-methylbutanoic acid
CID 68899097
benzyl N-[2-[3-[benzyl-(3-chlorophenyl)sulfamoyl]anilino]-2-oxoethyl]-N-methylcarbamate
CID 11444582
N-(4-acetamidophenyl)-2-[N-(benzenesulfonyl)-3-chloroanilino]acetamide
CID 1315963
benzyl N-[2-(3-chloro-N-[3-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]phenyl]sulfonylanilino)acetyl]-N-methylcarbamate
CID 11527673
2-[N-(benzenesulfonyl)-3-chloroanilino]-N-[(2R)-butan-2-yl]acetamide
CID 40537954
3-(3-chloro-N-methylsulfonylanilino)-N-phenylpropanamide
CID 113143812
2-[N-(benzenesulfonyl)-3-chloroanilino]-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
CID 30304078
4-(3-chloro-N-methylsulfonylanilino)-N-(2-methylpropyl)butanamide
CID 53285441
N-(3-chlorophenyl)-3-(1-methylindol-3-yl)-4-phenylbutanamide
CID 73333376
(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125065434
2-(3-chloro-N-methylsulfonylanilino)-N-(3-chlorophenyl)acetamide
CID 1082246
ethyl 4-[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]piperazine-1-carboxylate
CID 2899671

Frequently Asked Questions

What is the IUPAC name of [4-[3-[(3-chlorophenyl)-(4-methylpentyl)sulfamoyl]anilino]-4-oxo-1-phenylbutan-2-yl]carbamic acid?
The IUPAC name of [4-[3-[(3-chlorophenyl)-(4-methylpentyl)sulfamoyl]anilino]-4-oxo-1-phenylbutan-2-yl]carbamic acid (CID 68898837) is [4-[3-[(3-chlorophenyl)-(4-methylpentyl)sulfamoyl]anilino]-4-oxo-1-phenylbutan-2-yl]carbamic acid.
What is the SMILES notation for [4-[3-[(3-chlorophenyl)-(4-methylpentyl)sulfamoyl]anilino]-4-oxo-1-phenylbutan-2-yl]carbamic acid?
The canonical SMILES for [4-[3-[(3-chlorophenyl)-(4-methylpentyl)sulfamoyl]anilino]-4-oxo-1-phenylbutan-2-yl]carbamic acid is CC(C)CCCN(c1cccc(Cl)c1)S(=O)(=O)c1cccc(NC(=O)CC(Cc2ccccc2)NC(=O)O)c1.
What is the InChIKey of [4-[3-[(3-chlorophenyl)-(4-methylpentyl)sulfamoyl]anilino]-4-oxo-1-phenylbutan-2-yl]carbamic acid?
The InChIKey is JDTOSBSUUNIWBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClN3O5S/c1-21(2)9-8-16-33(26-14-6-12-23(30)18-26)39(37,38)27-15-7-13-24(19-27)31-28(34)20-25(32-29(35)36)17-22-10-4-3-5-11-22/h3-7,10-15,18-19,21,25,32H,8-9,16-17,20H2,1-2H3,(H,31,34)(H,35,36).
What are the key properties of [4-[3-[(3-chlorophenyl)-(4-methylpentyl)sulfamoyl]anilino]-4-oxo-1-phenylbutan-2-yl]carbamic acid?
[4-[3-[(3-chlorophenyl)-(4-methylpentyl)sulfamoyl]anilino]-4-oxo-1-phenylbutan-2-yl]carbamic acid has a molecular weight of 572.13 g/mol, XLogP of 6.18, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[(3-chlorophenyl)-(4-methylpentyl)sulfamoyl]anilino]-4-oxo-1-phenylbutan-2-yl]carbamic acid is sourced from PubChem (CID 68898837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).