2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide

C31H38ClN3O4S — CID 132746593

IUPAC2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide
SMILESCCC(C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CN(c1cc(Cl)ccc1C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C31H38ClN3O4S/c1-6-28(31(37)33-22(2)3)34(19-18-25-10-8-7-9-11-25)30(36)21-35(29-20-26(32)15-14-24(29)5)40(38,39)27-16-12-23(4)13-17-27/h7-17,20,22,28H,6,18-19,21H2,1-5H3,(H,33,37)
InChIKeyQDEIUJFDOYEYMG-UHFFFAOYSA-N
MW584.18 g/mol
LogP5.53
Rot. Bonds12

About 2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide

2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide (PubChem CID 132746593) has the molecular formula C31H38ClN3O4S and a molecular weight of 584.18 g/mol. Its IUPAC name is 2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide.

Molecular Properties

Compound Name2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide
PubChem CID132746593
Molecular FormulaC31H38ClN3O4S
Molecular Weight584.18 g/mol
Exact Mass583.23
IUPAC Name2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide
SMILESCCC(C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CN(c1cc(Cl)ccc1C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C31H38ClN3O4S/c1-6-28(31(37)33-22(2)3)34(19-18-25-10-8-7-9-11-25)30(36)21-35(29-20-26(32)15-14-24(29)5)40(38,39)27-16-12-23(4)13-17-27/h7-17,20,22,28H,6,18-19,21H2,1-5H3,(H,33,37)
InChIKeyQDEIUJFDOYEYMG-UHFFFAOYSA-N
XLogP5.53
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.18
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide 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

N-butan-2-yl-2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 132749814
(2S)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-(2-phenylethyl)amino]-N-[(2R)-butan-2-yl]butanamide
CID 125104505
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 100629840
2-[[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide
CID 132743153
2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide
CID 132748173
2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132693365
(2S)-2-[benzyl-[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 125095797
(2S)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 100510147
2-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide
CID 132739307
(2S)-2-[benzyl-[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 100641237
2-[[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide
CID 132746545
(2R)-2-[[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 100629911

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide?
The IUPAC name of 2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide (CID 132746593) is 2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide.
What is the SMILES notation for 2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide?
The canonical SMILES for 2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide is CCC(C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CN(c1cc(Cl)ccc1C)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide?
The InChIKey is QDEIUJFDOYEYMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38ClN3O4S/c1-6-28(31(37)33-22(2)3)34(19-18-25-10-8-7-9-11-25)30(36)21-35(29-20-26(32)15-14-24(29)5)40(38,39)27-16-12-23(4)13-17-27/h7-17,20,22,28H,6,18-19,21H2,1-5H3,(H,33,37).
What are the key properties of 2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide?
2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide has a molecular weight of 584.18 g/mol, XLogP of 5.53, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide is sourced from PubChem (CID 132746593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).