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

C56H56ClF3N4O9S — CID 158285583

IUPACbenzyl 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
SMILESCN(CC(=O)Nc1cccc(S(=O)(=O)N(Cc2ccccc2)c2cccc(Cl)c2)c1)C(=O)OCc1ccccc1.COc1ccc([C@@H]2Cc3c(cccc3C(F)(F)F)N(CC3CCCC3)C(=O)[C@@H]2OC(C)=O)cc1
InChIInChI=1S/C30H28ClN3O5S.C26H28F3NO4/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;1-16(31)34-24-20(18-10-12-19(33-2)13-11-18)14-21-22(26(27,28)29)8-5-9-23(21)30(25(24)32)15-17-6-3-4-7-17/h2-19H,20-22H2,1H3,(H,32,35);5,8-13,17,20,24H,3-4,6-7,14-15H2,1-2H3/t;20-,24+/m.0/s1
InChIKeyGKSWWHQBVFJCIT-FWAZNIQFSA-N
MW1053.60 g/mol
LogP11.45
Rot. Bonds15

About 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

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 (PubChem CID 158285583) has the molecular formula C56H56ClF3N4O9S and a molecular weight of 1053.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl 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
PubChem CID158285583
Molecular FormulaC56H56ClF3N4O9S
Molecular Weight1053.60 g/mol
Exact Mass1052.34
IUPAC Namebenzyl 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
SMILESCN(CC(=O)Nc1cccc(S(=O)(=O)N(Cc2ccccc2)c2cccc(Cl)c2)c1)C(=O)OCc1ccccc1.COc1ccc([C@@H]2Cc3c(cccc3C(F)(F)F)N(CC3CCCC3)C(=O)[C@@H]2OC(C)=O)cc1
InChIInChI=1S/C30H28ClN3O5S.C26H28F3NO4/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;1-16(31)34-24-20(18-10-12-19(33-2)13-11-18)14-21-22(26(27,28)29)8-5-9-23(21)30(25(24)32)15-17-6-3-4-7-17/h2-19H,20-22H2,1H3,(H,32,35);5,8-13,17,20,24H,3-4,6-7,14-15H2,1-2H3/t;20-,24+/m.0/s1
InChIKeyGKSWWHQBVFJCIT-FWAZNIQFSA-N
XLogP11.45
TPSA151.86 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001053.60
LogP ≤ 511.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

benzyl N-[2-[3-[benzyl-(3-chlorophenyl)sulfamoyl]anilino]-2-oxoethyl]-N-methylcarbamate
CID 11444582
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
3,3-dimethyl-2-[N-[3-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]phenyl]sulfonyl-3-(trifluoromethyl)anilino]butanoic acid
CID 68898185
2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-cyclohexyl-N-methylacetamide
CID 46764464
[(3S,4R)-7-chloro-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate
CID 14156257
N-[2-(3-chloroanilino)-2-oxoethyl]-N-methyl-4-phenylmethoxybenzamide
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N-(3-chlorophenyl)-2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 126387654
2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[4-(phenylsulfanylmethyl)phenyl]acetamide
CID 126184871
2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide
CID 132640076
2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132638347
2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 100502499

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(CC(=O)Nc1cccc(S(=O)(=O)N(Cc2ccccc2)c2cccc(Cl)c2)c1)C(=O)OCc1ccccc1.COc1ccc([C@@H]2Cc3c(cccc3C(F)(F)F)N(CC3CCCC3)C(=O)[C@@H]2OC(C)=O)cc1.
What is the InChIKey of 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?
The InChIKey is GKSWWHQBVFJCIT-FWAZNIQFSA-N. The full InChI is InChI=1S/C30H28ClN3O5S.C26H28F3NO4/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;1-16(31)34-24-20(18-10-12-19(33-2)13-11-18)14-21-22(26(27,28)29)8-5-9-23(21)30(25(24)32)15-17-6-3-4-7-17/h2-19H,20-22H2,1H3,(H,32,35);5,8-13,17,20,24H,3-4,6-7,14-15H2,1-2H3/t;20-,24+/m.0/s1.
What are the key properties of 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?
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 has a molecular weight of 1053.60 g/mol, XLogP of 11.45, 15 rotatable bonds, 1 hydrogen bond donors, and 9 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;[(3R,4S)-1-(cyclopentylmethyl)-4-(4-methoxyphenyl)-2-oxo-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl] acetate is sourced from PubChem (CID 158285583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).