(2S)-2-[benzyl-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]-N-propan-2-ylbutanamide

C23H30ClN3O4S — CID 100733124

IUPAC(2S)-2-[benzyl-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]-N-propan-2-ylbutanamide
SMILESCC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H30ClN3O4S/c1-5-21(23(29)25-17(2)3)27(15-18-9-7-6-8-10-18)22(28)16-26(4)32(30,31)20-13-11-19(24)12-14-20/h6-14,17,21H,5,15-16H2,1-4H3,(H,25,29)/t21-/m0/s1
InChIKeyVYEVCLNOGJLEHI-NRFANRHFSA-N
MW480.03 g/mol
LogP3.29
Rot. Bonds10

About (2S)-2-[benzyl-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]-N-propan-2-ylbutanamide

(2S)-2-[benzyl-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]-N-propan-2-ylbutanamide (PubChem CID 100733124) has the molecular formula C23H30ClN3O4S and a molecular weight of 480.03 g/mol. Its IUPAC name is (2S)-2-[benzyl-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]-N-propan-2-ylbutanamide.

Molecular Properties

Compound Name(2S)-2-[benzyl-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]-N-propan-2-ylbutanamide
PubChem CID100733124
Molecular FormulaC23H30ClN3O4S
Molecular Weight480.03 g/mol
Exact Mass479.16
IUPAC Name(2S)-2-[benzyl-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]-N-propan-2-ylbutanamide
SMILESCC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H30ClN3O4S/c1-5-21(23(29)25-17(2)3)27(15-18-9-7-6-8-10-18)22(28)16-26(4)32(30,31)20-13-11-19(24)12-14-20/h6-14,17,21H,5,15-16H2,1-4H3,(H,25,29)/t21-/m0/s1
InChIKeyVYEVCLNOGJLEHI-NRFANRHFSA-N
XLogP3.29
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.03
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[benzyl-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]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

(2S)-2-[(4-chlorophenyl)methyl-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100505862
2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132728415
2-[benzyl-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]-N-butylbutanamide
CID 132945615
2-[(4-bromophenyl)methyl-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133257894
2-[(4-chlorophenyl)methyl-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]-N-methylbutanamide
CID 132677787
(2R)-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125070036
(2R)-2-[benzyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100650168
(2S)-N-[(2R)-butan-2-yl]-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-(2-phenylethyl)amino]butanamide
CID 125104166
(2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]butanamide
CID 125070061
2-[(4-chlorophenyl)methyl-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]-N-cyclohexylbutanamide
CID 132627602
2-[(4-chlorophenyl)methyl-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133172167
2-[(4-chlorophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-N-propan-2-ylpropanamide
CID 132944750

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[benzyl-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]-N-propan-2-ylbutanamide?
The IUPAC name of (2S)-2-[benzyl-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]-N-propan-2-ylbutanamide (CID 100733124) is (2S)-2-[benzyl-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]-N-propan-2-ylbutanamide.
What is the SMILES notation for (2S)-2-[benzyl-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]-N-propan-2-ylbutanamide?
The canonical SMILES for (2S)-2-[benzyl-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]-N-propan-2-ylbutanamide is CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of (2S)-2-[benzyl-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]-N-propan-2-ylbutanamide?
The InChIKey is VYEVCLNOGJLEHI-NRFANRHFSA-N. The full InChI is InChI=1S/C23H30ClN3O4S/c1-5-21(23(29)25-17(2)3)27(15-18-9-7-6-8-10-18)22(28)16-26(4)32(30,31)20-13-11-19(24)12-14-20/h6-14,17,21H,5,15-16H2,1-4H3,(H,25,29)/t21-/m0/s1.
What are the key properties of (2S)-2-[benzyl-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]-N-propan-2-ylbutanamide?
(2S)-2-[benzyl-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]-N-propan-2-ylbutanamide has a molecular weight of 480.03 g/mol, XLogP of 3.29, 10 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-chlorophenyl)sulfonyl-methylamino]acetyl]amino]-N-propan-2-ylbutanamide is sourced from PubChem (CID 100733124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).