2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-butan-2-ylbutanamide

C31H38ClN3O5S — CID 132750242

IUPAC2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-butan-2-ylbutanamide
SMILESCCC(C)NC(=O)C(CC)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)c(Cl)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C31H38ClN3O5S/c1-6-23(4)33-31(37)28(7-2)34(20-24-14-12-11-13-22(24)3)30(36)21-35(25-17-18-29(40-5)27(32)19-25)41(38,39)26-15-9-8-10-16-26/h8-19,23,28H,6-7,20-21H2,1-5H3,(H,33,37)
InChIKeyKQEAXGXBSFMIGK-UHFFFAOYSA-N
MW600.18 g/mol
LogP5.57
Rot. Bonds13

About 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-butan-2-ylbutanamide

2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-butan-2-ylbutanamide (PubChem CID 132750242) has the molecular formula C31H38ClN3O5S and a molecular weight of 600.18 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-butan-2-ylbutanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-butan-2-ylbutanamide
PubChem CID132750242
Molecular FormulaC31H38ClN3O5S
Molecular Weight600.18 g/mol
Exact Mass599.22
IUPAC Name2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-butan-2-ylbutanamide
SMILESCCC(C)NC(=O)C(CC)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)c(Cl)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C31H38ClN3O5S/c1-6-23(4)33-31(37)28(7-2)34(20-24-14-12-11-13-22(24)3)30(36)21-35(25-17-18-29(40-5)27(32)19-25)41(38,39)26-15-9-8-10-16-26/h8-19,23,28H,6-7,20-21H2,1-5H3,(H,33,37)
InChIKeyKQEAXGXBSFMIGK-UHFFFAOYSA-N
XLogP5.57
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.18
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-butan-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

(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 100735270
(2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 125097708
2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-butan-2-ylbutanamide
CID 132751198
(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100700424
2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-butan-2-ylbutanamide
CID 132745504
(2S)-2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 125069782
(2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-methylpropanamide
CID 100569375
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]butanamide
CID 125105957
(2R)-2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100655686
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenylpropanamide
CID 125098104
(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-benzylamino]-N-[(2R)-butan-2-yl]propanamide
CID 100517172
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 125097752

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-butan-2-ylbutanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-butan-2-ylbutanamide (CID 132750242) is 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-butan-2-ylbutanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-butan-2-ylbutanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-butan-2-ylbutanamide is CCC(C)NC(=O)C(CC)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)c(Cl)c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-butan-2-ylbutanamide?
The InChIKey is KQEAXGXBSFMIGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38ClN3O5S/c1-6-23(4)33-31(37)28(7-2)34(20-24-14-12-11-13-22(24)3)30(36)21-35(25-17-18-29(40-5)27(32)19-25)41(38,39)26-15-9-8-10-16-26/h8-19,23,28H,6-7,20-21H2,1-5H3,(H,33,37).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-butan-2-ylbutanamide?
2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-butan-2-ylbutanamide has a molecular weight of 600.18 g/mol, XLogP of 5.57, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-butan-2-ylbutanamide is sourced from PubChem (CID 132750242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).