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

C31H39N3O4S — CID 132738293

IUPAC2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-butylbutanamide
SMILESCCCCNC(=O)C(CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C31H39N3O4S/c1-5-7-21-32-31(36)28(6-2)33(22-26-19-17-24(3)18-20-26)30(35)23-34(29-16-12-11-13-25(29)4)39(37,38)27-14-9-8-10-15-27/h8-20,28H,5-7,21-23H2,1-4H3,(H,32,36)
InChIKeyUJQMUFJFSUGIGU-UHFFFAOYSA-N
MW549.74 g/mol
LogP5.22
Rot. Bonds13

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

2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-butylbutanamide (PubChem CID 132738293) has the molecular formula C31H39N3O4S and a molecular weight of 549.74 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-butylbutanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-butylbutanamide
PubChem CID132738293
Molecular FormulaC31H39N3O4S
Molecular Weight549.74 g/mol
Exact Mass549.27
IUPAC Name2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-butylbutanamide
SMILESCCCCNC(=O)C(CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C31H39N3O4S/c1-5-7-21-32-31(36)28(6-2)33(22-26-19-17-24(3)18-20-26)30(35)23-34(29-16-12-11-13-25(29)4)39(37,38)27-14-9-8-10-15-27/h8-20,28H,5-7,21-23H2,1-4H3,(H,32,36)
InChIKeyUJQMUFJFSUGIGU-UHFFFAOYSA-N
XLogP5.22
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.74
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-butyl-2-[(4-chlorophenyl)methyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 132746834
(2S)-2-[benzyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100537876
2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-butylbutanamide
CID 132746829
2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 132687729
2-[benzyl-[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butylbutanamide
CID 132739346
2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-butylbutanamide
CID 132743440
2-[benzyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide
CID 132738180
2-[benzyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylbutanamide
CID 132681029
2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-butylbutanamide
CID 132741655
N-butyl-2-[[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 132745076
(2S)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100653419
2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-benzylamino]-N-(2-methylpropyl)butanamide
CID 132734918

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-butylbutanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-butylbutanamide (CID 132738293) is 2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-butylbutanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-butylbutanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-butylbutanamide is CCCCNC(=O)C(CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1C)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-butylbutanamide?
The InChIKey is UJQMUFJFSUGIGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O4S/c1-5-7-21-32-31(36)28(6-2)33(22-26-19-17-24(3)18-20-26)30(35)23-34(29-16-12-11-13-25(29)4)39(37,38)27-14-9-8-10-15-27/h8-20,28H,5-7,21-23H2,1-4H3,(H,32,36).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-butylbutanamide?
2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-butylbutanamide has a molecular weight of 549.74 g/mol, XLogP of 5.22, 13 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-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-butylbutanamide is sourced from PubChem (CID 132738293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).