(2S)-2-[[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide

C31H39N3O4S — CID 100544668

IUPAC(2S)-2-[[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccccc1C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C31H39N3O4S/c1-6-20-32-31(36)28(7-2)33(21-26-14-10-8-12-24(26)4)30(35)22-34(29-15-11-9-13-25(29)5)39(37,38)27-18-16-23(3)17-19-27/h8-19,28H,6-7,20-22H2,1-5H3,(H,32,36)/t28-/m0/s1
InChIKeyZFOJDGIXZUERBG-NDEPHWFRSA-N
MW549.74 g/mol
LogP5.14
Rot. Bonds12

About (2S)-2-[[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide

(2S)-2-[[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide (PubChem CID 100544668) has the molecular formula C31H39N3O4S and a molecular weight of 549.74 g/mol. Its IUPAC name is (2S)-2-[[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
PubChem CID100544668
Molecular FormulaC31H39N3O4S
Molecular Weight549.74 g/mol
Exact Mass549.27
IUPAC Name(2S)-2-[[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccccc1C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C31H39N3O4S/c1-6-20-32-31(36)28(7-2)33(21-26-14-10-8-12-24(26)4)30(35)22-34(29-15-11-9-13-25(29)5)39(37,38)27-18-16-23(3)17-19-27/h8-19,28H,6-7,20-22H2,1-5H3,(H,32,36)/t28-/m0/s1
InChIKeyZFOJDGIXZUERBG-NDEPHWFRSA-N
XLogP5.14
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.74
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide 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

(2S)-2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100544858
(2R)-2-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100545123
(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100547349
(2S)-2-[benzyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100537876
2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 132693364
N-butyl-2-[[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 132745076
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 100656679
(2S)-2-[(2,6-dichlorophenyl)methyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100597906
N-butyl-2-[[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 132745064
(2R)-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100544892
(2S)-2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100544943
2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 132694088

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide?
The IUPAC name of (2S)-2-[[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide (CID 100544668) is (2S)-2-[[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide.
What is the SMILES notation for (2S)-2-[[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide?
The canonical SMILES for (2S)-2-[[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide is CCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccccc1C)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (2S)-2-[[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide?
The InChIKey is ZFOJDGIXZUERBG-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H39N3O4S/c1-6-20-32-31(36)28(7-2)33(21-26-14-10-8-12-24(26)4)30(35)22-34(29-15-11-9-13-25(29)5)39(37,38)27-18-16-23(3)17-19-27/h8-19,28H,6-7,20-22H2,1-5H3,(H,32,36)/t28-/m0/s1.
What are the key properties of (2S)-2-[[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide?
(2S)-2-[[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide has a molecular weight of 549.74 g/mol, XLogP of 5.14, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide is sourced from PubChem (CID 100544668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).