benzyl N-[2-(3-chloro-N-[3-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]phenyl]sulfonylanilino)acetyl]-N-methylcarbamate

C34H33ClN4O8S — CID 11527673

IUPACbenzyl N-[2-(3-chloro-N-[3-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]phenyl]sulfonylanilino)acetyl]-N-methylcarbamate
SMILESCN(CC(=O)Nc1cccc(S(=O)(=O)N(CC(=O)N(C)C(=O)OCc2ccccc2)c2cccc(Cl)c2)c1)C(=O)OCc1ccccc1
InChIInChI=1S/C34H33ClN4O8S/c1-37(33(42)46-23-25-11-5-3-6-12-25)21-31(40)36-28-16-10-18-30(20-28)48(44,45)39(29-17-9-15-27(35)19-29)22-32(41)38(2)34(43)47-24-26-13-7-4-8-14-26/h3-20H,21-24H2,1-2H3,(H,36,40)
InChIKeyTXDVEKIOQRIGHY-UHFFFAOYSA-N
MW693.18 g/mol
LogP5.54
Rot. Bonds12

About benzyl N-[2-(3-chloro-N-[3-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]phenyl]sulfonylanilino)acetyl]-N-methylcarbamate

benzyl N-[2-(3-chloro-N-[3-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]phenyl]sulfonylanilino)acetyl]-N-methylcarbamate (PubChem CID 11527673) has the molecular formula C34H33ClN4O8S and a molecular weight of 693.18 g/mol. Its IUPAC name is benzyl N-[2-(3-chloro-N-[3-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]phenyl]sulfonylanilino)acetyl]-N-methylcarbamate.

Molecular Properties

Compound Namebenzyl N-[2-(3-chloro-N-[3-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]phenyl]sulfonylanilino)acetyl]-N-methylcarbamate
PubChem CID11527673
Molecular FormulaC34H33ClN4O8S
Molecular Weight693.18 g/mol
Exact Mass692.17
IUPAC Namebenzyl N-[2-(3-chloro-N-[3-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]phenyl]sulfonylanilino)acetyl]-N-methylcarbamate
SMILESCN(CC(=O)Nc1cccc(S(=O)(=O)N(CC(=O)N(C)C(=O)OCc2ccccc2)c2cccc(Cl)c2)c1)C(=O)OCc1ccccc1
InChIInChI=1S/C34H33ClN4O8S/c1-37(33(42)46-23-25-11-5-3-6-12-25)21-31(40)36-28-16-10-18-30(20-28)48(44,45)39(29-17-9-15-27(35)19-29)22-32(41)38(2)34(43)47-24-26-13-7-4-8-14-26/h3-20H,21-24H2,1-2H3,(H,36,40)
InChIKeyTXDVEKIOQRIGHY-UHFFFAOYSA-N
XLogP5.54
TPSA142.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.18
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze benzyl N-[2-(3-chloro-N-[3-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]phenyl]sulfonylanilino)acetyl]-N-methylcarbamate 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

benzyl N-[2-[3-[benzyl-(3-chlorophenyl)sulfamoyl]anilino]-2-oxoethyl]-N-methylcarbamate
CID 11444582
propan-2-yl 2-(N-[3-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]phenyl]sulfonylanilino)acetate
CID 135177603
N-(4-acetamidophenyl)-2-[N-(benzenesulfonyl)-3-chloroanilino]acetamide
CID 1315963
3,3-dimethyl-2-[N-[3-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]phenyl]sulfonyl-3-(trifluoromethyl)anilino]butanoic acid
CID 68898185
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
2-[N-(benzenesulfonyl)-3-chloroanilino]-N-[(4-chlorophenyl)methyl]-N-methylacetamide
CID 92675301
2-[N-(benzenesulfonyl)-3,5-dichloroanilino]-N-[3-[methyl(methylsulfonyl)amino]phenyl]acetamide
CID 126127010
ethyl 4-[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]piperazine-1-carboxylate
CID 2899671
2-[N-(benzenesulfonyl)-3-chloroanilino]-N-(2-phenylethyl)acetamide
CID 3138284
N-(3-chlorophenyl)-2-(N-(4-methoxy-3-methylphenyl)sulfonylanilino)acetamide
CID 30258990
N-[2-(3-chloroanilino)-2-oxoethyl]-N-methyl-4-phenylmethoxybenzamide
CID 33284692
2-(3-chloro-N-methylsulfonylanilino)-N-(3-chlorophenyl)acetamide
CID 1082246

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-(3-chloro-N-[3-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]phenyl]sulfonylanilino)acetyl]-N-methylcarbamate?
The IUPAC name of benzyl N-[2-(3-chloro-N-[3-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]phenyl]sulfonylanilino)acetyl]-N-methylcarbamate (CID 11527673) is benzyl N-[2-(3-chloro-N-[3-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]phenyl]sulfonylanilino)acetyl]-N-methylcarbamate.
What is the SMILES notation for benzyl N-[2-(3-chloro-N-[3-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]phenyl]sulfonylanilino)acetyl]-N-methylcarbamate?
The canonical SMILES for benzyl N-[2-(3-chloro-N-[3-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]phenyl]sulfonylanilino)acetyl]-N-methylcarbamate is CN(CC(=O)Nc1cccc(S(=O)(=O)N(CC(=O)N(C)C(=O)OCc2ccccc2)c2cccc(Cl)c2)c1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[2-(3-chloro-N-[3-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]phenyl]sulfonylanilino)acetyl]-N-methylcarbamate?
The InChIKey is TXDVEKIOQRIGHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33ClN4O8S/c1-37(33(42)46-23-25-11-5-3-6-12-25)21-31(40)36-28-16-10-18-30(20-28)48(44,45)39(29-17-9-15-27(35)19-29)22-32(41)38(2)34(43)47-24-26-13-7-4-8-14-26/h3-20H,21-24H2,1-2H3,(H,36,40).
What are the key properties of benzyl N-[2-(3-chloro-N-[3-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]phenyl]sulfonylanilino)acetyl]-N-methylcarbamate?
benzyl N-[2-(3-chloro-N-[3-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]phenyl]sulfonylanilino)acetyl]-N-methylcarbamate has a molecular weight of 693.18 g/mol, XLogP of 5.54, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-(3-chloro-N-[3-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]phenyl]sulfonylanilino)acetyl]-N-methylcarbamate is sourced from PubChem (CID 11527673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).