2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butylbutanamide

C32H41N3O4S — CID 132741743

IUPAC2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butylbutanamide
SMILESCCC(C(=O)NC(C)(C)C)N(Cc1ccccc1C)C(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C32H41N3O4S/c1-8-29(31(37)33-32(5,6)7)34(21-26-15-13-12-14-25(26)4)30(36)22-35(27-19-23(2)18-24(3)20-27)40(38,39)28-16-10-9-11-17-28/h9-20,29H,8,21-22H2,1-7H3,(H,33,37)
InChIKeyIPLYHQNASYICFJ-UHFFFAOYSA-N
MW563.76 g/mol
LogP5.53
Rot. Bonds10

About 2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butylbutanamide

2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butylbutanamide (PubChem CID 132741743) has the molecular formula C32H41N3O4S and a molecular weight of 563.76 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butylbutanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butylbutanamide
PubChem CID132741743
Molecular FormulaC32H41N3O4S
Molecular Weight563.76 g/mol
Exact Mass563.28
IUPAC Name2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butylbutanamide
SMILESCCC(C(=O)NC(C)(C)C)N(Cc1ccccc1C)C(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C32H41N3O4S/c1-8-29(31(37)33-32(5,6)7)34(21-26-15-13-12-14-25(26)4)30(36)22-35(27-19-23(2)18-24(3)20-27)40(38,39)28-16-10-9-11-17-28/h9-20,29H,8,21-22H2,1-7H3,(H,33,37)
InChIKeyIPLYHQNASYICFJ-UHFFFAOYSA-N
XLogP5.53
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
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)-4-ethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butylbutanamide
CID 132741749
2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132687819
2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butylbutanamide
CID 132741719
2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butylbutanamide
CID 132745674
2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butylbutanamide
CID 132750907
N-tert-butyl-2-[(2-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]butanamide
CID 132756764
2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butylbutanamide
CID 132746877
2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133146773
N-tert-butyl-2-[[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 132745100
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 100656841
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 100656825
2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133146774

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butylbutanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butylbutanamide (CID 132741743) is 2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butylbutanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butylbutanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butylbutanamide is CCC(C(=O)NC(C)(C)C)N(Cc1ccccc1C)C(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butylbutanamide?
The InChIKey is IPLYHQNASYICFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N3O4S/c1-8-29(31(37)33-32(5,6)7)34(21-26-15-13-12-14-25(26)4)30(36)22-35(27-19-23(2)18-24(3)20-27)40(38,39)28-16-10-9-11-17-28/h9-20,29H,8,21-22H2,1-7H3,(H,33,37).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butylbutanamide?
2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butylbutanamide has a molecular weight of 563.76 g/mol, XLogP of 5.53, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butylbutanamide is sourced from PubChem (CID 132741743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).