(2S)-2-[(4-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide

C29H33BrClN3O4S — CID 125112192

IUPAC(2S)-2-[(4-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide
SMILESCC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C29H33BrClN3O4S/c1-5-21(3)32-29(36)22(4)33(18-23-9-11-24(30)12-10-23)28(35)19-34(26-8-6-7-20(2)17-26)39(37,38)27-15-13-25(31)14-16-27/h6-17,21-22H,5,18-19H2,1-4H3,(H,32,36)/t21-,22+/m1/s1
InChIKeyYIAOYIARUWOCGE-YADHBBJMSA-N
MW635.02 g/mol
LogP5.94
Rot. Bonds11

About (2S)-2-[(4-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide

(2S)-2-[(4-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide (PubChem CID 125112192) has the molecular formula C29H33BrClN3O4S and a molecular weight of 635.02 g/mol. Its IUPAC name is (2S)-2-[(4-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-[(4-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide
PubChem CID125112192
Molecular FormulaC29H33BrClN3O4S
Molecular Weight635.02 g/mol
Exact Mass633.11
IUPAC Name(2S)-2-[(4-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide
SMILESCC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C29H33BrClN3O4S/c1-5-21(3)32-29(36)22(4)33(18-23-9-11-24(30)12-10-23)28(35)19-34(26-8-6-7-20(2)17-26)39(37,38)27-15-13-25(31)14-16-27/h6-17,21-22H,5,18-19H2,1-4H3,(H,32,36)/t21-,22+/m1/s1
InChIKeyYIAOYIARUWOCGE-YADHBBJMSA-N
XLogP5.94
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.02
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[(4-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide 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-[(4-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 125112191
2-[(3-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]amino]-N-butan-2-ylpropanamide
CID 133226317
(2R)-2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100519901
2-[(4-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]amino]-N-propylpropanamide
CID 132639387
(2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]amino]butanamide
CID 125089223
(2R)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]amino]butanamide
CID 100703624
2-[(4-bromophenyl)methyl-[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butan-2-ylpropanamide
CID 133226509
2-[(4-bromophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-butan-2-ylpropanamide
CID 133226470
(2S)-2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100666941
2-[(4-bromophenyl)methyl-[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butan-2-ylpropanamide
CID 133226521
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 100604923
(2S)-2-[(4-bromophenyl)methyl-[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 125105127

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide?
The IUPAC name of (2S)-2-[(4-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide (CID 125112192) is (2S)-2-[(4-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide.
What is the SMILES notation for (2S)-2-[(4-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide?
The canonical SMILES for (2S)-2-[(4-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide is CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of (2S)-2-[(4-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide?
The InChIKey is YIAOYIARUWOCGE-YADHBBJMSA-N. The full InChI is InChI=1S/C29H33BrClN3O4S/c1-5-21(3)32-29(36)22(4)33(18-23-9-11-24(30)12-10-23)28(35)19-34(26-8-6-7-20(2)17-26)39(37,38)27-15-13-25(31)14-16-27/h6-17,21-22H,5,18-19H2,1-4H3,(H,32,36)/t21-,22+/m1/s1.
What are the key properties of (2S)-2-[(4-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide?
(2S)-2-[(4-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide has a molecular weight of 635.02 g/mol, XLogP of 5.94, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide is sourced from PubChem (CID 125112192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).