benzyl N-[2-[3-[benzyl-(3-chlorophenyl)sulfamoyl]anilino]-2-oxoethyl]-N-methylcarbamate

C30H28ClN3O5S — CID 11444582

IUPACbenzyl N-[2-[3-[benzyl-(3-chlorophenyl)sulfamoyl]anilino]-2-oxoethyl]-N-methylcarbamate
SMILESCN(CC(=O)Nc1cccc(S(=O)(=O)N(Cc2ccccc2)c2cccc(Cl)c2)c1)C(=O)OCc1ccccc1
InChIInChI=1S/C30H28ClN3O5S/c1-33(30(36)39-22-24-12-6-3-7-13-24)21-29(35)32-26-15-9-17-28(19-26)40(37,38)34(20-23-10-4-2-5-11-23)27-16-8-14-25(31)18-27/h2-19H,20-22H2,1H3,(H,32,35)
InChIKeyZQEHFEPJVFABJX-UHFFFAOYSA-N
MW578.09 g/mol
LogP5.94
Rot. Bonds10

About benzyl N-[2-[3-[benzyl-(3-chlorophenyl)sulfamoyl]anilino]-2-oxoethyl]-N-methylcarbamate

benzyl N-[2-[3-[benzyl-(3-chlorophenyl)sulfamoyl]anilino]-2-oxoethyl]-N-methylcarbamate (PubChem CID 11444582) has the molecular formula C30H28ClN3O5S and a molecular weight of 578.09 g/mol. Its IUPAC name is benzyl N-[2-[3-[benzyl-(3-chlorophenyl)sulfamoyl]anilino]-2-oxoethyl]-N-methylcarbamate.

Molecular Properties

Compound Namebenzyl N-[2-[3-[benzyl-(3-chlorophenyl)sulfamoyl]anilino]-2-oxoethyl]-N-methylcarbamate
PubChem CID11444582
Molecular FormulaC30H28ClN3O5S
Molecular Weight578.09 g/mol
Exact Mass577.14
IUPAC Namebenzyl N-[2-[3-[benzyl-(3-chlorophenyl)sulfamoyl]anilino]-2-oxoethyl]-N-methylcarbamate
SMILESCN(CC(=O)Nc1cccc(S(=O)(=O)N(Cc2ccccc2)c2cccc(Cl)c2)c1)C(=O)OCc1ccccc1
InChIInChI=1S/C30H28ClN3O5S/c1-33(30(36)39-22-24-12-6-3-7-13-24)21-29(35)32-26-15-9-17-28(19-26)40(37,38)34(20-23-10-4-2-5-11-23)27-16-8-14-25(31)18-27/h2-19H,20-22H2,1H3,(H,32,35)
InChIKeyZQEHFEPJVFABJX-UHFFFAOYSA-N
XLogP5.94
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.09
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-[2-(3-chloro-N-[3-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]phenyl]sulfonylanilino)acetyl]-N-methylcarbamate
CID 11527673
propan-2-yl 2-(N-[3-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]phenyl]sulfonylanilino)acetate
CID 135177603
benzyl N-[2-[3-[benzyl-(3-chlorophenyl)sulfamoyl]anilino]-2-oxoethyl]-N-methylcarbamate;[(3R,4S)-1-(cyclopentylmethyl)-4-(4-methoxyphenyl)-2-oxo-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl] acetate
CID 158285583
3,3-dimethyl-2-[N-[3-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]phenyl]sulfonyl-3-(trifluoromethyl)anilino]butanoic acid
CID 68898185
N-(4-acetamidophenyl)-2-[N-(benzenesulfonyl)-3-chloroanilino]acetamide
CID 1315963
2-[N-(benzenesulfonyl)-3-chloroanilino]-N-[(4-chlorophenyl)methyl]-N-methylacetamide
CID 92675301
N-[2-(3-chloroanilino)-2-oxoethyl]-N-methyl-4-phenylmethoxybenzamide
CID 33284692
2-(3-chloro-N-methylsulfonylanilino)-N-(3-chlorophenyl)acetamide
CID 1082246
N-benzyl-2-(3-chloro-N-methylsulfonylanilino)-N-methylacetamide
CID 1203987
2-[N-(benzenesulfonyl)-3,5-dichloroanilino]-N-[3-[methyl(methylsulfonyl)amino]phenyl]acetamide
CID 126127010
N-(3-chlorophenyl)-2-(N-(4-methoxy-3-methylphenyl)sulfonylanilino)acetamide
CID 30258990
2-[N-(benzenesulfonyl)-3-chloroanilino]-N-(2-phenylethyl)acetamide
CID 3138284

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[3-[benzyl-(3-chlorophenyl)sulfamoyl]anilino]-2-oxoethyl]-N-methylcarbamate?
The IUPAC name of benzyl N-[2-[3-[benzyl-(3-chlorophenyl)sulfamoyl]anilino]-2-oxoethyl]-N-methylcarbamate (CID 11444582) is benzyl N-[2-[3-[benzyl-(3-chlorophenyl)sulfamoyl]anilino]-2-oxoethyl]-N-methylcarbamate.
What is the SMILES notation for benzyl N-[2-[3-[benzyl-(3-chlorophenyl)sulfamoyl]anilino]-2-oxoethyl]-N-methylcarbamate?
The canonical SMILES for benzyl N-[2-[3-[benzyl-(3-chlorophenyl)sulfamoyl]anilino]-2-oxoethyl]-N-methylcarbamate is CN(CC(=O)Nc1cccc(S(=O)(=O)N(Cc2ccccc2)c2cccc(Cl)c2)c1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[2-[3-[benzyl-(3-chlorophenyl)sulfamoyl]anilino]-2-oxoethyl]-N-methylcarbamate?
The InChIKey is ZQEHFEPJVFABJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClN3O5S/c1-33(30(36)39-22-24-12-6-3-7-13-24)21-29(35)32-26-15-9-17-28(19-26)40(37,38)34(20-23-10-4-2-5-11-23)27-16-8-14-25(31)18-27/h2-19H,20-22H2,1H3,(H,32,35).
What are the key properties of benzyl N-[2-[3-[benzyl-(3-chlorophenyl)sulfamoyl]anilino]-2-oxoethyl]-N-methylcarbamate?
benzyl N-[2-[3-[benzyl-(3-chlorophenyl)sulfamoyl]anilino]-2-oxoethyl]-N-methylcarbamate has a molecular weight of 578.09 g/mol, XLogP of 5.94, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[3-[benzyl-(3-chlorophenyl)sulfamoyl]anilino]-2-oxoethyl]-N-methylcarbamate is sourced from PubChem (CID 11444582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).