2-[(4-amino-2-cyanophenyl)sulfonyl-propylamino]-N-methylacetamide

C13H18N4O3S — CID 61126807

IUPAC2-[(4-amino-2-cyanophenyl)sulfonyl-propylamino]-N-methylacetamide
SMILESCCCN(CC(=O)NC)S(=O)(=O)c1ccc(N)cc1C#N
InChIInChI=1S/C13H18N4O3S/c1-3-6-17(9-13(18)16-2)21(19,20)12-5-4-11(15)7-10(12)8-14/h4-5,7H,3,6,9,15H2,1-2H3,(H,16,18)
InChIKeyWCSFNTDYNWCHES-UHFFFAOYSA-N
MW310.38 g/mol
LogP0.29
Rot. Bonds6

About 2-[(4-amino-2-cyanophenyl)sulfonyl-propylamino]-N-methylacetamide

2-[(4-amino-2-cyanophenyl)sulfonyl-propylamino]-N-methylacetamide (PubChem CID 61126807) has the molecular formula C13H18N4O3S and a molecular weight of 310.38 g/mol. Its IUPAC name is 2-[(4-amino-2-cyanophenyl)sulfonyl-propylamino]-N-methylacetamide.

Molecular Properties

Compound Name2-[(4-amino-2-cyanophenyl)sulfonyl-propylamino]-N-methylacetamide
PubChem CID61126807
Molecular FormulaC13H18N4O3S
Molecular Weight310.38 g/mol
Exact Mass310.11
IUPAC Name2-[(4-amino-2-cyanophenyl)sulfonyl-propylamino]-N-methylacetamide
SMILESCCCN(CC(=O)NC)S(=O)(=O)c1ccc(N)cc1C#N
InChIInChI=1S/C13H18N4O3S/c1-3-6-17(9-13(18)16-2)21(19,20)12-5-4-11(15)7-10(12)8-14/h4-5,7H,3,6,9,15H2,1-2H3,(H,16,18)
InChIKeyWCSFNTDYNWCHES-UHFFFAOYSA-N
XLogP0.29
TPSA116.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-chloro-4-cyanophenyl)sulfonyl-propylamino]-N-methylacetamide
CID 103989150
4-amino-2-cyano-N-(cyclopropylmethyl)-N-propylbenzenesulfonamide
CID 43587527
2-[(3-amino-2,4-difluorophenyl)sulfonyl-propylamino]-N-methylacetamide
CID 107343346
4-amino-2-cyano-N,N-dimethylbenzenesulfonamide
CID 43256213
4-amino-2-cyano-N-(2-cyanoethyl)-N-(2-methylpropyl)benzenesulfonamide
CID 61139569
4-amino-2-cyano-N-ethyl-N-(2-ethylbutyl)benzenesulfonamide
CID 43587343
4-amino-2-cyano-N-pentyl-N-propan-2-ylbenzenesulfonamide
CID 61112424
4-amino-2-cyano-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 112656535
4-amino-N-butan-2-yl-N-butyl-2-cyanobenzenesulfonamide
CID 61111292
5-methyl-4-[[2-(methylamino)-2-oxoethyl]-propylsulfamoyl]thiophene-2-carboxylic acid
CID 63329047
4-[[2-(methylamino)-2-oxoethyl]-propylsulfamoyl]benzoic acid
CID 51087981
2-[(4-hydroxyphenyl)sulfonyl-propylamino]-N-methylacetamide
CID 54985267

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-2-cyanophenyl)sulfonyl-propylamino]-N-methylacetamide?
The IUPAC name of 2-[(4-amino-2-cyanophenyl)sulfonyl-propylamino]-N-methylacetamide (CID 61126807) is 2-[(4-amino-2-cyanophenyl)sulfonyl-propylamino]-N-methylacetamide.
What is the SMILES notation for 2-[(4-amino-2-cyanophenyl)sulfonyl-propylamino]-N-methylacetamide?
The canonical SMILES for 2-[(4-amino-2-cyanophenyl)sulfonyl-propylamino]-N-methylacetamide is CCCN(CC(=O)NC)S(=O)(=O)c1ccc(N)cc1C#N.
What is the InChIKey of 2-[(4-amino-2-cyanophenyl)sulfonyl-propylamino]-N-methylacetamide?
The InChIKey is WCSFNTDYNWCHES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3S/c1-3-6-17(9-13(18)16-2)21(19,20)12-5-4-11(15)7-10(12)8-14/h4-5,7H,3,6,9,15H2,1-2H3,(H,16,18).
What are the key properties of 2-[(4-amino-2-cyanophenyl)sulfonyl-propylamino]-N-methylacetamide?
2-[(4-amino-2-cyanophenyl)sulfonyl-propylamino]-N-methylacetamide has a molecular weight of 310.38 g/mol, XLogP of 0.29, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-2-cyanophenyl)sulfonyl-propylamino]-N-methylacetamide is sourced from PubChem (CID 61126807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).