2-[benzyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-N-butyl-3-phenylpropanamide

C30H38N4O4S — CID 133152604

IUPAC2-[benzyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-N-butyl-3-phenylpropanamide
SMILESCCCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C
InChIInChI=1S/C30H38N4O4S/c1-4-5-21-31-30(36)28(22-25-15-9-6-10-16-25)33(23-26-17-11-7-12-18-26)29(35)24-34(39(37,38)32(2)3)27-19-13-8-14-20-27/h6-20,28H,4-5,21-24H2,1-3H3,(H,31,36)
InChIKeyMPVKIGNCQAHMFS-UHFFFAOYSA-N
MW550.73 g/mol
LogP3.86
Rot. Bonds14

About 2-[benzyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-N-butyl-3-phenylpropanamide

2-[benzyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-N-butyl-3-phenylpropanamide (PubChem CID 133152604) has the molecular formula C30H38N4O4S and a molecular weight of 550.73 g/mol. Its IUPAC name is 2-[benzyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-N-butyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[benzyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-N-butyl-3-phenylpropanamide
PubChem CID133152604
Molecular FormulaC30H38N4O4S
Molecular Weight550.73 g/mol
Exact Mass550.26
IUPAC Name2-[benzyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-N-butyl-3-phenylpropanamide
SMILESCCCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C
InChIInChI=1S/C30H38N4O4S/c1-4-5-21-31-30(36)28(22-25-15-9-6-10-16-25)33(23-26-17-11-7-12-18-26)29(35)24-34(39(37,38)32(2)3)27-19-13-8-14-20-27/h6-20,28H,4-5,21-24H2,1-3H3,(H,31,36)
InChIKeyMPVKIGNCQAHMFS-UHFFFAOYSA-N
XLogP3.86
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.73
LogP ≤ 53.86
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

(2S)-N-butyl-2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100603330
(2R)-N-butyl-2-[(4-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-3-phenylpropanamide
CID 100637752
(2S)-N-butyl-2-[(4-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-3-phenylpropanamide
CID 100637767
(2S)-N-butyl-2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100595633
(2R)-N-butyl-2-[[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100603952
(2S)-N-butyl-2-[[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100589728
2-[benzyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-N-propylbutanamide
CID 132943886
2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(2-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132627061
(2S)-N-butyl-2-[(2-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-3-phenylpropanamide
CID 100612449
(2S)-N-butyl-2-[(4-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100600125
2-[(4-bromophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 133206413
(2S)-2-[benzyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100581166

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-N-butyl-3-phenylpropanamide?
The IUPAC name of 2-[benzyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-N-butyl-3-phenylpropanamide (CID 133152604) is 2-[benzyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-N-butyl-3-phenylpropanamide.
What is the SMILES notation for 2-[benzyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-N-butyl-3-phenylpropanamide?
The canonical SMILES for 2-[benzyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-N-butyl-3-phenylpropanamide is CCCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C.
What is the InChIKey of 2-[benzyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-N-butyl-3-phenylpropanamide?
The InChIKey is MPVKIGNCQAHMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N4O4S/c1-4-5-21-31-30(36)28(22-25-15-9-6-10-16-25)33(23-26-17-11-7-12-18-26)29(35)24-34(39(37,38)32(2)3)27-19-13-8-14-20-27/h6-20,28H,4-5,21-24H2,1-3H3,(H,31,36).
What are the key properties of 2-[benzyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-N-butyl-3-phenylpropanamide?
2-[benzyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-N-butyl-3-phenylpropanamide has a molecular weight of 550.73 g/mol, XLogP of 3.86, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-N-butyl-3-phenylpropanamide is sourced from PubChem (CID 133152604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).