2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-butan-2-ylbutanamide

C32H41N3O6S — CID 132749254

IUPAC2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-butan-2-ylbutanamide
SMILESCCOc1ccccc1N(CC(=O)N(Cc1ccc(OC)cc1)C(CC)C(=O)NC(C)CC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C32H41N3O6S/c1-6-24(4)33-32(37)28(7-2)34(22-25-18-20-26(40-5)21-19-25)31(36)23-35(29-16-12-13-17-30(29)41-8-3)42(38,39)27-14-10-9-11-15-27/h9-21,24,28H,6-8,22-23H2,1-5H3,(H,33,37)
InChIKeyROTRAEMYPITKIA-UHFFFAOYSA-N
MW595.76 g/mol
LogP5.01
Rot. Bonds15

About 2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-butan-2-ylbutanamide

2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-butan-2-ylbutanamide (PubChem CID 132749254) has the molecular formula C32H41N3O6S and a molecular weight of 595.76 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-butan-2-ylbutanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-butan-2-ylbutanamide
PubChem CID132749254
Molecular FormulaC32H41N3O6S
Molecular Weight595.76 g/mol
Exact Mass595.27
IUPAC Name2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-butan-2-ylbutanamide
SMILESCCOc1ccccc1N(CC(=O)N(Cc1ccc(OC)cc1)C(CC)C(=O)NC(C)CC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C32H41N3O6S/c1-6-24(4)33-32(37)28(7-2)34(22-25-18-20-26(40-5)21-19-25)31(36)23-35(29-16-12-13-17-30(29)41-8-3)42(38,39)27-14-10-9-11-15-27/h9-21,24,28H,6-8,22-23H2,1-5H3,(H,33,37)
InChIKeyROTRAEMYPITKIA-UHFFFAOYSA-N
XLogP5.01
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.76
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-methoxyphenyl)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

(2S)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 125070106
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
CID 125105667
(2S)-2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 125081905
(2R)-2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-benzylamino]-N-[(2S)-butan-2-yl]butanamide
CID 100643302
(2S)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 125092153
2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132753088
2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132690765
(2S)-2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 125092787
(2S)-2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100646914
(2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 125087121
2-[benzyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide
CID 132690839
2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-benzylamino]-N-butan-2-ylpropanamide
CID 132738793

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-butan-2-ylbutanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-butan-2-ylbutanamide (CID 132749254) is 2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-butan-2-ylbutanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-butan-2-ylbutanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-butan-2-ylbutanamide is CCOc1ccccc1N(CC(=O)N(Cc1ccc(OC)cc1)C(CC)C(=O)NC(C)CC)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-butan-2-ylbutanamide?
The InChIKey is ROTRAEMYPITKIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N3O6S/c1-6-24(4)33-32(37)28(7-2)34(22-25-18-20-26(40-5)21-19-25)31(36)23-35(29-16-12-13-17-30(29)41-8-3)42(38,39)27-14-10-9-11-15-27/h9-21,24,28H,6-8,22-23H2,1-5H3,(H,33,37).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-butan-2-ylbutanamide?
2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-butan-2-ylbutanamide has a molecular weight of 595.76 g/mol, XLogP of 5.01, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-butan-2-ylbutanamide is sourced from PubChem (CID 132749254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).