2-[dimethylsulfamoyl-[2-(4-methylphenyl)ethyl]amino]acetonitrile

C13H19N3O2S — CID 136543389

IUPAC2-[dimethylsulfamoyl-[2-(4-methylphenyl)ethyl]amino]acetonitrile
SMILESCc1ccc(CCN(CC#N)S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C13H19N3O2S/c1-12-4-6-13(7-5-12)8-10-16(11-9-14)19(17,18)15(2)3/h4-7H,8,10-11H2,1-3H3
InChIKeyMTDGORPMGYHIQJ-UHFFFAOYSA-N
MW281.38 g/mol
LogP1.17
Rot. Bonds6

About 2-[dimethylsulfamoyl-[2-(4-methylphenyl)ethyl]amino]acetonitrile

2-[dimethylsulfamoyl-[2-(4-methylphenyl)ethyl]amino]acetonitrile (PubChem CID 136543389) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is 2-[dimethylsulfamoyl-[2-(4-methylphenyl)ethyl]amino]acetonitrile.

Molecular Properties

Compound Name2-[dimethylsulfamoyl-[2-(4-methylphenyl)ethyl]amino]acetonitrile
PubChem CID136543389
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC Name2-[dimethylsulfamoyl-[2-(4-methylphenyl)ethyl]amino]acetonitrile
SMILESCc1ccc(CCN(CC#N)S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C13H19N3O2S/c1-12-4-6-13(7-5-12)8-10-16(11-9-14)19(17,18)15(2)3/h4-7H,8,10-11H2,1-3H3
InChIKeyMTDGORPMGYHIQJ-UHFFFAOYSA-N
XLogP1.17
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 ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(dimethylsulfamoyl)-2-(4-methylphenyl)-N-(oxolan-2-ylmethyl)ethanamine
CID 71997165
1-cyano-N-methyl-N-[2-(4-methylphenyl)ethyl]formamide
CID 115172601
2-[2-(4-methylphenyl)ethyl-(2,2,2-trifluoroethyl)amino]acetonitrile
CID 122150496
1-cyano-N-methyl-N-[2-(4-methylphenyl)ethyl]cyclopropane-1-carboxamide
CID 115181721
(3S)-4-methyl-3-[methyl-[2-(4-methylphenyl)ethyl]amino]pentan-2-one
CID 129091921
2-cyano-N,3-dimethyl-N-[2-(4-methylphenyl)ethyl]butanamide
CID 115188667
N-ethyl-N-methyl-2-(4-methylphenyl)ethanamine
CID 58662120
2-[(2-bromo-6-fluorophenyl)methyl-(dimethylsulfamoyl)amino]acetonitrile
CID 136543390
1-methyl-4-[2-[2-(4-methylphenyl)ethylsulfonyl]ethyl]benzene
CID 70410777
N-(cyanomethyl)-N-[[2-[[cyanomethyl-(4-methoxyphenyl)sulfonylamino]methyl]phenyl]methyl]-4-methylbenzenesulfonamide
CID 154653299
N-(dimethylsulfamoyl)-N-methyl-2-pyridin-4-ylethanamine
CID 110755632
2-[methyl(2-pyridin-4-ylethyl)amino]acetonitrile
CID 22688898

Frequently Asked Questions

What is the IUPAC name of 2-[dimethylsulfamoyl-[2-(4-methylphenyl)ethyl]amino]acetonitrile?
The IUPAC name of 2-[dimethylsulfamoyl-[2-(4-methylphenyl)ethyl]amino]acetonitrile (CID 136543389) is 2-[dimethylsulfamoyl-[2-(4-methylphenyl)ethyl]amino]acetonitrile.
What is the SMILES notation for 2-[dimethylsulfamoyl-[2-(4-methylphenyl)ethyl]amino]acetonitrile?
The canonical SMILES for 2-[dimethylsulfamoyl-[2-(4-methylphenyl)ethyl]amino]acetonitrile is Cc1ccc(CCN(CC#N)S(=O)(=O)N(C)C)cc1.
What is the InChIKey of 2-[dimethylsulfamoyl-[2-(4-methylphenyl)ethyl]amino]acetonitrile?
The InChIKey is MTDGORPMGYHIQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S/c1-12-4-6-13(7-5-12)8-10-16(11-9-14)19(17,18)15(2)3/h4-7H,8,10-11H2,1-3H3.
What are the key properties of 2-[dimethylsulfamoyl-[2-(4-methylphenyl)ethyl]amino]acetonitrile?
2-[dimethylsulfamoyl-[2-(4-methylphenyl)ethyl]amino]acetonitrile has a molecular weight of 281.38 g/mol, XLogP of 1.17, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[dimethylsulfamoyl-[2-(4-methylphenyl)ethyl]amino]acetonitrile is sourced from PubChem (CID 136543389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).