3-[methyl-[methyl-[(2-methylphenyl)methyl]sulfamoyl]amino]propanenitrile

C13H19N3O2S — CID 134060157

IUPAC3-[methyl-[methyl-[(2-methylphenyl)methyl]sulfamoyl]amino]propanenitrile
SMILESCc1ccccc1CN(C)S(=O)(=O)N(C)CCC#N
InChIInChI=1S/C13H19N3O2S/c1-12-7-4-5-8-13(12)11-16(3)19(17,18)15(2)10-6-9-14/h4-5,7-8H,6,10-11H2,1-3H3
InChIKeyPZBAKAFYPRGOMC-UHFFFAOYSA-N
MW281.38 g/mol
LogP1.52
Rot. Bonds6

About 3-[methyl-[methyl-[(2-methylphenyl)methyl]sulfamoyl]amino]propanenitrile

3-[methyl-[methyl-[(2-methylphenyl)methyl]sulfamoyl]amino]propanenitrile (PubChem CID 134060157) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is 3-[methyl-[methyl-[(2-methylphenyl)methyl]sulfamoyl]amino]propanenitrile.

Molecular Properties

Compound Name3-[methyl-[methyl-[(2-methylphenyl)methyl]sulfamoyl]amino]propanenitrile
PubChem CID134060157
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC Name3-[methyl-[methyl-[(2-methylphenyl)methyl]sulfamoyl]amino]propanenitrile
SMILESCc1ccccc1CN(C)S(=O)(=O)N(C)CCC#N
InChIInChI=1S/C13H19N3O2S/c1-12-7-4-5-8-13(12)11-16(3)19(17,18)15(2)10-6-9-14/h4-5,7-8H,6,10-11H2,1-3H3
InChIKeyPZBAKAFYPRGOMC-UHFFFAOYSA-N
XLogP1.52
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-[[2-cyanoethyl(methyl)sulfamoyl]amino]ethyl]-2-methylbenzene
CID 35309891
N-(2-cyanoethyl)-N-methyl-2-[methyl-[(2-methylphenyl)methyl]amino]acetamide
CID 60690747
3-[[2-(2-fluorophenoxy)ethyl-methylsulfamoyl]-methylamino]propanenitrile
CID 35431939
2-[[2-cyanoethyl(methyl)sulfamoyl]-methylamino]-N-phenylacetamide
CID 86979758
4-[methyl-[2-(2-methylphenyl)ethyl]amino]butanenitrile
CID 115232074
N'-methyl-N'-[(2-methylphenyl)methyl]-N-(2-methylsulfonylethyl)ethane-1,2-diamine
CID 62558392
N-(2-cyanoethyl)-N-methyl-3-[(2-methylphenyl)methylsulfinyl]propanamide
CID 64692485
N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[methyl-[(2-methylphenyl)methyl]amino]acetamide
CID 18126857
4-N-methyl-4-N-[(2-methylphenyl)methyl]benzene-1,4-disulfonamide
CID 17410036
3-chloro-N-methyl-N-[(2-methylphenyl)methyl]propane-1-sulfonamide
CID 43653867
N-[benzyl(methyl)sulfamoyl]-N-[(2-methylphenyl)methyl]prop-2-en-1-amine
CID 131923456
3-[methyl-[(2-methylphenyl)methyl]amino]butanenitrile
CID 61360593

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[methyl-[(2-methylphenyl)methyl]sulfamoyl]amino]propanenitrile?
The IUPAC name of 3-[methyl-[methyl-[(2-methylphenyl)methyl]sulfamoyl]amino]propanenitrile (CID 134060157) is 3-[methyl-[methyl-[(2-methylphenyl)methyl]sulfamoyl]amino]propanenitrile.
What is the SMILES notation for 3-[methyl-[methyl-[(2-methylphenyl)methyl]sulfamoyl]amino]propanenitrile?
The canonical SMILES for 3-[methyl-[methyl-[(2-methylphenyl)methyl]sulfamoyl]amino]propanenitrile is Cc1ccccc1CN(C)S(=O)(=O)N(C)CCC#N.
What is the InChIKey of 3-[methyl-[methyl-[(2-methylphenyl)methyl]sulfamoyl]amino]propanenitrile?
The InChIKey is PZBAKAFYPRGOMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S/c1-12-7-4-5-8-13(12)11-16(3)19(17,18)15(2)10-6-9-14/h4-5,7-8H,6,10-11H2,1-3H3.
What are the key properties of 3-[methyl-[methyl-[(2-methylphenyl)methyl]sulfamoyl]amino]propanenitrile?
3-[methyl-[methyl-[(2-methylphenyl)methyl]sulfamoyl]amino]propanenitrile has a molecular weight of 281.38 g/mol, XLogP of 1.52, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[methyl-[(2-methylphenyl)methyl]sulfamoyl]amino]propanenitrile is sourced from PubChem (CID 134060157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).