2-[(3-chlorophenyl)methyl-[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide

C31H34Cl3N3O4S — CID 133177373

IUPAC2-[(3-chlorophenyl)methyl-[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCS(=O)(=O)N(CC(=O)N(Cc1cccc(Cl)c1)C(Cc1ccccc1)C(=O)NC1CCCCC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C31H34Cl3N3O4S/c1-42(40,41)37(26-15-16-27(33)28(34)19-26)21-30(38)36(20-23-11-8-12-24(32)17-23)29(18-22-9-4-2-5-10-22)31(39)35-25-13-6-3-7-14-25/h2,4-5,8-12,15-17,19,25,29H,3,6-7,13-14,18,20-21H2,1H3,(H,35,39)
InChIKeyHDQUELMIOGXAHP-UHFFFAOYSA-N
MW651.06 g/mol
LogP6.50
Rot. Bonds11

About 2-[(3-chlorophenyl)methyl-[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide

2-[(3-chlorophenyl)methyl-[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 133177373) has the molecular formula C31H34Cl3N3O4S and a molecular weight of 651.06 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl-[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl-[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
PubChem CID133177373
Molecular FormulaC31H34Cl3N3O4S
Molecular Weight651.06 g/mol
Exact Mass649.13
IUPAC Name2-[(3-chlorophenyl)methyl-[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCS(=O)(=O)N(CC(=O)N(Cc1cccc(Cl)c1)C(Cc1ccccc1)C(=O)NC1CCCCC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C31H34Cl3N3O4S/c1-42(40,41)37(26-15-16-27(33)28(34)19-26)21-30(38)36(20-23-11-8-12-24(32)17-23)29(18-22-9-4-2-5-10-22)31(39)35-25-13-6-3-7-14-25/h2,4-5,8-12,15-17,19,25,29H,3,6-7,13-14,18,20-21H2,1H3,(H,35,39)
InChIKeyHDQUELMIOGXAHP-UHFFFAOYSA-N
XLogP6.50
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.06
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100500208
2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133247905
(2R)-2-[benzyl-[2-(3-chloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125075982
N-cyclohexyl-2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 133212752
(2S)-2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100536024
2-[(3-chlorophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133247947
2-[(3-chlorophenyl)methyl-[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 133198351
(2R)-2-[(3-chlorophenyl)methyl-[2-(3-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125088962
(2S)-N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100534960
(2S)-2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100502108
(2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100652770
N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133251417

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl-[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The IUPAC name of 2-[(3-chlorophenyl)methyl-[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 133177373) is 2-[(3-chlorophenyl)methyl-[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl-[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The canonical SMILES for 2-[(3-chlorophenyl)methyl-[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide is CS(=O)(=O)N(CC(=O)N(Cc1cccc(Cl)c1)C(Cc1ccccc1)C(=O)NC1CCCCC1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[(3-chlorophenyl)methyl-[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The InChIKey is HDQUELMIOGXAHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34Cl3N3O4S/c1-42(40,41)37(26-15-16-27(33)28(34)19-26)21-30(38)36(20-23-11-8-12-24(32)17-23)29(18-22-9-4-2-5-10-22)31(39)35-25-13-6-3-7-14-25/h2,4-5,8-12,15-17,19,25,29H,3,6-7,13-14,18,20-21H2,1H3,(H,35,39).
What are the key properties of 2-[(3-chlorophenyl)methyl-[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
2-[(3-chlorophenyl)methyl-[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 651.06 g/mol, XLogP of 6.50, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methyl-[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 133177373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).