(2S)-2-[benzyl-[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide

C32H38ClN3O4S — CID 100573235

IUPAC(2S)-2-[benzyl-[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCc1cc(Cl)ccc1N(CC(=O)N(Cc1ccccc1)[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)S(C)(=O)=O
InChIInChI=1S/C32H38ClN3O4S/c1-24-20-27(33)18-19-29(24)36(41(2,39)40)23-31(37)35(22-26-14-8-4-9-15-26)30(21-25-12-6-3-7-13-25)32(38)34-28-16-10-5-11-17-28/h3-4,6-9,12-15,18-20,28,30H,5,10-11,16-17,21-23H2,1-2H3,(H,34,38)/t30-/m0/s1
InChIKeyZJCIMASKFYPYSV-PMERELPUSA-N
MW596.19 g/mol
LogP5.50
Rot. Bonds11

About (2S)-2-[benzyl-[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide

(2S)-2-[benzyl-[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 100573235) has the molecular formula C32H38ClN3O4S and a molecular weight of 596.19 g/mol. Its IUPAC name is (2S)-2-[benzyl-[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[benzyl-[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
PubChem CID100573235
Molecular FormulaC32H38ClN3O4S
Molecular Weight596.19 g/mol
Exact Mass595.23
IUPAC Name(2S)-2-[benzyl-[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCc1cc(Cl)ccc1N(CC(=O)N(Cc1ccccc1)[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)S(C)(=O)=O
InChIInChI=1S/C32H38ClN3O4S/c1-24-20-27(33)18-19-29(24)36(41(2,39)40)23-31(37)35(22-26-14-8-4-9-15-26)30(21-25-12-6-3-7-13-25)32(38)34-28-16-10-5-11-17-28/h3-4,6-9,12-15,18-20,28,30H,5,10-11,16-17,21-23H2,1-2H3,(H,34,38)/t30-/m0/s1
InChIKeyZJCIMASKFYPYSV-PMERELPUSA-N
XLogP5.50
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.19
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-benzylamino]-N-cyclopentyl-3-phenylpropanamide
CID 133196552
2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133177359
(2R)-2-[(4-chlorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125075409
(2S)-2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100616710
(2S)-2-[(3-chlorophenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100500672
(2R)-2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125082534
(2S)-2-[(4-bromophenyl)methyl-[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100525328
(2R)-2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125077701
(2R)-2-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125086968
2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133177692
(2R)-2-[(4-bromophenyl)methyl-[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125068872
(2R)-2-[benzyl-[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125064402

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[benzyl-[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The IUPAC name of (2S)-2-[benzyl-[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 100573235) is (2S)-2-[benzyl-[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[benzyl-[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[benzyl-[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide is Cc1cc(Cl)ccc1N(CC(=O)N(Cc1ccccc1)[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)S(C)(=O)=O.
What is the InChIKey of (2S)-2-[benzyl-[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The InChIKey is ZJCIMASKFYPYSV-PMERELPUSA-N. The full InChI is InChI=1S/C32H38ClN3O4S/c1-24-20-27(33)18-19-29(24)36(41(2,39)40)23-31(37)35(22-26-14-8-4-9-15-26)30(21-25-12-6-3-7-13-25)32(38)34-28-16-10-5-11-17-28/h3-4,6-9,12-15,18-20,28,30H,5,10-11,16-17,21-23H2,1-2H3,(H,34,38)/t30-/m0/s1.
What are the key properties of (2S)-2-[benzyl-[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
(2S)-2-[benzyl-[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 596.19 g/mol, XLogP of 5.50, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[benzyl-[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 100573235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).