2-cyano-2-methyl-N-[(4-sulfamoylphenyl)methyl]butanamide

C13H17N3O3S — CID 114290942

IUPAC2-cyano-2-methyl-N-[(4-sulfamoylphenyl)methyl]butanamide
SMILESCCC(C)(C#N)C(=O)NCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C13H17N3O3S/c1-3-13(2,9-14)12(17)16-8-10-4-6-11(7-5-10)20(15,18)19/h4-7H,3,8H2,1-2H3,(H,16,17)(H2,15,18,19)
InChIKeyJZBPQUPFVWATJR-UHFFFAOYSA-N
MW295.36 g/mol
LogP0.89
Rot. Bonds5

About 2-cyano-2-methyl-N-[(4-sulfamoylphenyl)methyl]butanamide

2-cyano-2-methyl-N-[(4-sulfamoylphenyl)methyl]butanamide (PubChem CID 114290942) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is 2-cyano-2-methyl-N-[(4-sulfamoylphenyl)methyl]butanamide.

Molecular Properties

Compound Name2-cyano-2-methyl-N-[(4-sulfamoylphenyl)methyl]butanamide
PubChem CID114290942
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC Name2-cyano-2-methyl-N-[(4-sulfamoylphenyl)methyl]butanamide
SMILESCCC(C)(C#N)C(=O)NCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C13H17N3O3S/c1-3-13(2,9-14)12(17)16-8-10-4-6-11(7-5-10)20(15,18)19/h4-7H,3,8H2,1-2H3,(H,16,17)(H2,15,18,19)
InChIKeyJZBPQUPFVWATJR-UHFFFAOYSA-N
XLogP0.89
TPSA113.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-cyano-2-methyl-N-[(4-nitrophenyl)methyl]butanamide
CID 114291180
2-methyl-2-(methylamino)-N-[(4-sulfamoylphenyl)methyl]propanamide
CID 62834122
1-ethyl-3-[(4-sulfamoylphenyl)methyl]urea
CID 24685233
ethyl N-[(4-sulfamoylphenyl)methyl]carbamate
CID 5054603
(2S)-2-amino-3,3-dimethyl-N-[(4-sulfamoylphenyl)methyl]butanamide
CID 61148344
N-[(4-sulfamoylphenyl)methyl]pentanamide
CID 4162938
3-(tert-butylamino)-N-[(4-sulfamoylphenyl)methyl]propanamide
CID 60850763
N-[(4-sulfamoylphenyl)methyl]hexanamide
CID 3562284
1-[(4-sulfamoylphenyl)methyl]-3-[(E)-2,3,3-trimethylbut-1-enyl]urea
CID 108915064
N-pentyl-N'-[(4-sulfamoylphenyl)methyl]oxamide
CID 108520263
N-[(4-sulfamoylphenyl)methyl]heptanamide
CID 4072326
2,2-dichloro-N-[(4-sulfamoylphenyl)methyl]acetamide
CID 4557317

Frequently Asked Questions

What is the IUPAC name of 2-cyano-2-methyl-N-[(4-sulfamoylphenyl)methyl]butanamide?
The IUPAC name of 2-cyano-2-methyl-N-[(4-sulfamoylphenyl)methyl]butanamide (CID 114290942) is 2-cyano-2-methyl-N-[(4-sulfamoylphenyl)methyl]butanamide.
What is the SMILES notation for 2-cyano-2-methyl-N-[(4-sulfamoylphenyl)methyl]butanamide?
The canonical SMILES for 2-cyano-2-methyl-N-[(4-sulfamoylphenyl)methyl]butanamide is CCC(C)(C#N)C(=O)NCc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 2-cyano-2-methyl-N-[(4-sulfamoylphenyl)methyl]butanamide?
The InChIKey is JZBPQUPFVWATJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S/c1-3-13(2,9-14)12(17)16-8-10-4-6-11(7-5-10)20(15,18)19/h4-7H,3,8H2,1-2H3,(H,16,17)(H2,15,18,19).
What are the key properties of 2-cyano-2-methyl-N-[(4-sulfamoylphenyl)methyl]butanamide?
2-cyano-2-methyl-N-[(4-sulfamoylphenyl)methyl]butanamide has a molecular weight of 295.36 g/mol, XLogP of 0.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-2-methyl-N-[(4-sulfamoylphenyl)methyl]butanamide is sourced from PubChem (CID 114290942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).