1-(3-cyanophenyl)-N-[2-methyl-3-(methylamino)propyl]methanesulfonamide

C13H19N3O2S — CID 115302875

IUPAC1-(3-cyanophenyl)-N-[2-methyl-3-(methylamino)propyl]methanesulfonamide
SMILESCNCC(C)CNS(=O)(=O)Cc1cccc(C#N)c1
InChIInChI=1S/C13H19N3O2S/c1-11(8-15-2)9-16-19(17,18)10-13-5-3-4-12(6-13)7-14/h3-6,11,15-16H,8-10H2,1-2H3
InChIKeyCCDOSKPQYLMSTO-UHFFFAOYSA-N
MW281.38 g/mol
LogP0.83
Rot. Bonds7

About 1-(3-cyanophenyl)-N-[2-methyl-3-(methylamino)propyl]methanesulfonamide

1-(3-cyanophenyl)-N-[2-methyl-3-(methylamino)propyl]methanesulfonamide (PubChem CID 115302875) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is 1-(3-cyanophenyl)-N-[2-methyl-3-(methylamino)propyl]methanesulfonamide.

Molecular Properties

Compound Name1-(3-cyanophenyl)-N-[2-methyl-3-(methylamino)propyl]methanesulfonamide
PubChem CID115302875
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC Name1-(3-cyanophenyl)-N-[2-methyl-3-(methylamino)propyl]methanesulfonamide
SMILESCNCC(C)CNS(=O)(=O)Cc1cccc(C#N)c1
InChIInChI=1S/C13H19N3O2S/c1-11(8-15-2)9-16-19(17,18)10-13-5-3-4-12(6-13)7-14/h3-6,11,15-16H,8-10H2,1-2H3
InChIKeyCCDOSKPQYLMSTO-UHFFFAOYSA-N
XLogP0.83
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-cyanophenyl)-N-[(2R)-2-hydroxypropyl]methanesulfonamide
CID 83029588
1-(3-cyanophenyl)-N-(2-hydroxy-3-methylbutyl)methanesulfonamide
CID 115755079
1-(3-cyanophenyl)-N-(2-methoxypropyl)methanesulfonamide
CID 102697469
N-(2-amino-4-methylpentyl)-1-(3-cyanophenyl)methanesulfonamide
CID 43606425
1-(3-cyanophenyl)-N-(2-cyclopropyl-2-hydroxyethyl)methanesulfonamide
CID 55171408
methyl 3-[(3-cyanophenyl)methylsulfonylamino]-2-hydroxypropanoate
CID 103878673
(3-cyanophenyl)methanesulfonohydrazide
CID 43476897
1-(3-cyanophenyl)-N-(3-hydroxy-2,2-dimethylpropyl)methanesulfonamide
CID 115363084
1-(3-cyanophenyl)-N-(2-methylprop-2-enyl)methanesulfonamide
CID 114616443
3-[(3-hydroxy-2-methylpropyl)sulfonylmethyl]benzonitrile
CID 111469891
1-(3-cyanophenyl)-N-(4-hydroxy-3-methylbutan-2-yl)methanesulfonamide
CID 115754866
5-cyano-2-methyl-N-[2-methyl-3-(methylamino)propyl]benzenesulfonamide
CID 115302942

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyanophenyl)-N-[2-methyl-3-(methylamino)propyl]methanesulfonamide?
The IUPAC name of 1-(3-cyanophenyl)-N-[2-methyl-3-(methylamino)propyl]methanesulfonamide (CID 115302875) is 1-(3-cyanophenyl)-N-[2-methyl-3-(methylamino)propyl]methanesulfonamide.
What is the SMILES notation for 1-(3-cyanophenyl)-N-[2-methyl-3-(methylamino)propyl]methanesulfonamide?
The canonical SMILES for 1-(3-cyanophenyl)-N-[2-methyl-3-(methylamino)propyl]methanesulfonamide is CNCC(C)CNS(=O)(=O)Cc1cccc(C#N)c1.
What is the InChIKey of 1-(3-cyanophenyl)-N-[2-methyl-3-(methylamino)propyl]methanesulfonamide?
The InChIKey is CCDOSKPQYLMSTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S/c1-11(8-15-2)9-16-19(17,18)10-13-5-3-4-12(6-13)7-14/h3-6,11,15-16H,8-10H2,1-2H3.
What are the key properties of 1-(3-cyanophenyl)-N-[2-methyl-3-(methylamino)propyl]methanesulfonamide?
1-(3-cyanophenyl)-N-[2-methyl-3-(methylamino)propyl]methanesulfonamide has a molecular weight of 281.38 g/mol, XLogP of 0.83, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyanophenyl)-N-[2-methyl-3-(methylamino)propyl]methanesulfonamide is sourced from PubChem (CID 115302875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).