2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butylbutanamide

C32H41N3O5S — CID 132745674

IUPAC2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butylbutanamide
SMILESCCOc1ccc(N(CC(=O)N(Cc2ccccc2C)C(CC)C(=O)NC(C)(C)C)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C32H41N3O5S/c1-7-29(31(37)33-32(4,5)6)34(22-25-15-13-12-14-24(25)3)30(36)23-35(26-18-20-27(21-19-26)40-8-2)41(38,39)28-16-10-9-11-17-28/h9-21,29H,7-8,22-23H2,1-6H3,(H,33,37)
InChIKeyMAHJBVKTGCMZRD-UHFFFAOYSA-N
MW579.76 g/mol
LogP5.31
Rot. Bonds12

About 2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butylbutanamide

2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butylbutanamide (PubChem CID 132745674) has the molecular formula C32H41N3O5S and a molecular weight of 579.76 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butylbutanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butylbutanamide
PubChem CID132745674
Molecular FormulaC32H41N3O5S
Molecular Weight579.76 g/mol
Exact Mass579.28
IUPAC Name2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butylbutanamide
SMILESCCOc1ccc(N(CC(=O)N(Cc2ccccc2C)C(CC)C(=O)NC(C)(C)C)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C32H41N3O5S/c1-7-29(31(37)33-32(4,5)6)34(22-25-15-13-12-14-24(25)3)30(36)23-35(26-18-20-27(21-19-26)40-8-2)41(38,39)28-16-10-9-11-17-28/h9-21,29H,7-8,22-23H2,1-6H3,(H,33,37)
InChIKeyMAHJBVKTGCMZRD-UHFFFAOYSA-N
XLogP5.31
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.76
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butylbutanamide
CID 132758052
2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butylbutanamide
CID 132741749
N-tert-butyl-2-[(2-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]butanamide
CID 132756764
N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 132750435
(2R)-2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide
CID 125055815
(2R)-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methylbutanamide
CID 125066270
2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butylbutanamide
CID 132741743
(2S)-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100546479
(2R)-N-tert-butyl-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 125061236
2-[benzyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-tert-butylbutanamide
CID 132746440
(2R)-2-[[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100545015
(2R)-N-cyclopentyl-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 125058596

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butylbutanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butylbutanamide (CID 132745674) is 2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butylbutanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butylbutanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butylbutanamide is CCOc1ccc(N(CC(=O)N(Cc2ccccc2C)C(CC)C(=O)NC(C)(C)C)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butylbutanamide?
The InChIKey is MAHJBVKTGCMZRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N3O5S/c1-7-29(31(37)33-32(4,5)6)34(22-25-15-13-12-14-24(25)3)30(36)23-35(26-18-20-27(21-19-26)40-8-2)41(38,39)28-16-10-9-11-17-28/h9-21,29H,7-8,22-23H2,1-6H3,(H,33,37).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butylbutanamide?
2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butylbutanamide has a molecular weight of 579.76 g/mol, XLogP of 5.31, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butylbutanamide is sourced from PubChem (CID 132745674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).