2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-butan-2-ylbutanamide

C32H41N3O4S — CID 132741571

IUPAC2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-butan-2-ylbutanamide
SMILESCCC(C)NC(=O)C(CC)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(C)c1C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C32H41N3O4S/c1-7-25(5)33-32(37)29(8-2)34(21-27-16-12-14-23(3)20-27)31(36)22-35(30-19-13-15-24(4)26(30)6)40(38,39)28-17-10-9-11-18-28/h9-20,25,29H,7-8,21-22H2,1-6H3,(H,33,37)
InChIKeyUSLKTTBJAKELHK-UHFFFAOYSA-N
MW563.76 g/mol
LogP5.53
Rot. Bonds12

About 2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-butan-2-ylbutanamide

2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-butan-2-ylbutanamide (PubChem CID 132741571) has the molecular formula C32H41N3O4S and a molecular weight of 563.76 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-butan-2-ylbutanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-butan-2-ylbutanamide
PubChem CID132741571
Molecular FormulaC32H41N3O4S
Molecular Weight563.76 g/mol
Exact Mass563.28
IUPAC Name2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-butan-2-ylbutanamide
SMILESCCC(C)NC(=O)C(CC)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(C)c1C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C32H41N3O4S/c1-7-25(5)33-32(37)29(8-2)34(21-27-16-12-14-23(3)20-27)31(36)22-35(30-19-13-15-24(4)26(30)6)40(38,39)28-17-10-9-11-18-28/h9-20,25,29H,7-8,21-22H2,1-6H3,(H,33,37)
InChIKeyUSLKTTBJAKELHK-UHFFFAOYSA-N
XLogP5.53
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.76
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-butan-2-ylbutanamide
CID 132738236
(2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 125082385
(2R)-2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100668862
2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-butan-2-ylbutanamide
CID 132738252
(2S)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 125088990
(2S)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 125075462
(2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 125068428
(2R)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100712051
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 100681729
2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-butan-2-ylbutanamide
CID 132746697
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 100669183
(2R)-2-[benzyl-[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide
CID 100730585

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-butan-2-ylbutanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-butan-2-ylbutanamide (CID 132741571) is 2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-butan-2-ylbutanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-butan-2-ylbutanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-butan-2-ylbutanamide is CCC(C)NC(=O)C(CC)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(C)c1C)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-butan-2-ylbutanamide?
The InChIKey is USLKTTBJAKELHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N3O4S/c1-7-25(5)33-32(37)29(8-2)34(21-27-16-12-14-23(3)20-27)31(36)22-35(30-19-13-15-24(4)26(30)6)40(38,39)28-17-10-9-11-18-28/h9-20,25,29H,7-8,21-22H2,1-6H3,(H,33,37).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-butan-2-ylbutanamide?
2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-butan-2-ylbutanamide has a molecular weight of 563.76 g/mol, XLogP of 5.53, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-butan-2-ylbutanamide is sourced from PubChem (CID 132741571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).