2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide

C26H38N4O4S — CID 132726133

IUPAC2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
SMILESCCC(C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C
InChIInChI=1S/C26H38N4O4S/c1-7-24(26(32)27-17-20(2)3)29(18-22-13-11-12-21(4)16-22)25(31)19-30(35(33,34)28(5)6)23-14-9-8-10-15-23/h8-16,20,24H,7,17-19H2,1-6H3,(H,27,32)
InChIKeySYWFXSVAULWGDJ-UHFFFAOYSA-N
MW502.68 g/mol
LogP3.19
Rot. Bonds12

About 2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide

2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide (PubChem CID 132726133) has the molecular formula C26H38N4O4S and a molecular weight of 502.68 g/mol. Its IUPAC name is 2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide.

Molecular Properties

Compound Name2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
PubChem CID132726133
Molecular FormulaC26H38N4O4S
Molecular Weight502.68 g/mol
Exact Mass502.26
IUPAC Name2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
SMILESCCC(C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C
InChIInChI=1S/C26H38N4O4S/c1-7-24(26(32)27-17-20(2)3)29(18-22-13-11-12-21(4)16-22)25(31)19-30(35(33,34)28(5)6)23-14-9-8-10-15-23/h8-16,20,24H,7,17-19H2,1-6H3,(H,27,32)
InChIKeySYWFXSVAULWGDJ-UHFFFAOYSA-N
XLogP3.19
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.68
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-[(2S)-butan-2-yl]-2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 100672282
N-cyclopentyl-2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 132621336
(2S)-N-butyl-2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100595633
N-butyl-2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 132986738
2-[benzyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-N-propylbutanamide
CID 132943886
2-[[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132741526
2-[[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132749219
(2R)-2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100561109
2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132727676
(2R)-2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 125068077
2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132755048
2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132678163

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide?
The IUPAC name of 2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide (CID 132726133) is 2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide.
What is the SMILES notation for 2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide?
The canonical SMILES for 2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide is CCC(C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C.
What is the InChIKey of 2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide?
The InChIKey is SYWFXSVAULWGDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N4O4S/c1-7-24(26(32)27-17-20(2)3)29(18-22-13-11-12-21(4)16-22)25(31)19-30(35(33,34)28(5)6)23-14-9-8-10-15-23/h8-16,20,24H,7,17-19H2,1-6H3,(H,27,32).
What are the key properties of 2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide?
2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide has a molecular weight of 502.68 g/mol, XLogP of 3.19, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide is sourced from PubChem (CID 132726133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).