(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide

C31H38ClN3O6S — CID 125045684

IUPAC(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide
SMILESCCOc1ccc(N(CC(=O)N(Cc2ccc(OC)cc2)[C@H](CC)C(=O)NC(C)C)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C31H38ClN3O6S/c1-6-29(31(37)33-22(3)4)34(20-23-8-14-26(40-5)15-9-23)30(36)21-35(25-12-16-27(17-13-25)41-7-2)42(38,39)28-18-10-24(32)11-19-28/h8-19,22,29H,6-7,20-21H2,1-5H3,(H,33,37)/t29-/m1/s1
InChIKeyXRURQFGJIBNRDR-GDLZYMKVSA-N
MW616.18 g/mol
LogP5.27
Rot. Bonds14

About (2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide

(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide (PubChem CID 125045684) has the molecular formula C31H38ClN3O6S and a molecular weight of 616.18 g/mol. Its IUPAC name is (2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide
PubChem CID125045684
Molecular FormulaC31H38ClN3O6S
Molecular Weight616.18 g/mol
Exact Mass615.22
IUPAC Name(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide
SMILESCCOc1ccc(N(CC(=O)N(Cc2ccc(OC)cc2)[C@H](CC)C(=O)NC(C)C)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C31H38ClN3O6S/c1-6-29(31(37)33-22(3)4)34(20-23-8-14-26(40-5)15-9-23)30(36)21-35(25-12-16-27(17-13-25)41-7-2)42(38,39)28-18-10-24(32)11-19-28/h8-19,22,29H,6-7,20-21H2,1-5H3,(H,33,37)/t29-/m1/s1
InChIKeyXRURQFGJIBNRDR-GDLZYMKVSA-N
XLogP5.27
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.18
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-methoxyphenyl)methyl]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

2-[(4-chlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-propan-2-ylbutanamide
CID 132693681
(2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 125045659
(2R)-2-[[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 125045548
(2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 125045382
(2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]butanamide
CID 125076474
2-[(4-chlorophenyl)methyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide
CID 132681591
(2R)-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 125045391
(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylpropanamide
CID 125067049
2-[[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132691945
(2R)-2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100618783
2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132753088
N-butan-2-yl-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
CID 132750264

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide?
The IUPAC name of (2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide (CID 125045684) is (2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide.
What is the SMILES notation for (2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide?
The canonical SMILES for (2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide is CCOc1ccc(N(CC(=O)N(Cc2ccc(OC)cc2)[C@H](CC)C(=O)NC(C)C)S(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of (2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide?
The InChIKey is XRURQFGJIBNRDR-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H38ClN3O6S/c1-6-29(31(37)33-22(3)4)34(20-23-8-14-26(40-5)15-9-23)30(36)21-35(25-12-16-27(17-13-25)41-7-2)42(38,39)28-18-10-24(32)11-19-28/h8-19,22,29H,6-7,20-21H2,1-5H3,(H,33,37)/t29-/m1/s1.
What are the key properties of (2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide?
(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide has a molecular weight of 616.18 g/mol, XLogP of 5.27, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide is sourced from PubChem (CID 125045684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).