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

C12H17N3O2S — CID 103616089

IUPACN-[3-[(2-cyanophenyl)methylamino]propyl]methanesulfonamide
SMILESCS(=O)(=O)NCCCNCc1ccccc1C#N
InChIInChI=1S/C12H17N3O2S/c1-18(16,17)15-8-4-7-14-10-12-6-3-2-5-11(12)9-13/h2-3,5-6,14-15H,4,7-8,10H2,1H3
InChIKeyOBUZGNMUWOEOSA-UHFFFAOYSA-N
MW267.35 g/mol
LogP0.59
Rot. Bonds7

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

N-[3-[(2-cyanophenyl)methylamino]propyl]methanesulfonamide (PubChem CID 103616089) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is N-[3-[(2-cyanophenyl)methylamino]propyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[(2-cyanophenyl)methylamino]propyl]methanesulfonamide
PubChem CID103616089
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC NameN-[3-[(2-cyanophenyl)methylamino]propyl]methanesulfonamide
SMILESCS(=O)(=O)NCCCNCc1ccccc1C#N
InChIInChI=1S/C12H17N3O2S/c1-18(16,17)15-8-4-7-14-10-12-6-3-2-5-11(12)9-13/h2-3,5-6,14-15H,4,7-8,10H2,1H3
InChIKeyOBUZGNMUWOEOSA-UHFFFAOYSA-N
XLogP0.59
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[(2-fluorophenyl)methylamino]propyl]methanesulfonamide
CID 103611752
2-[2-[[3-(methanesulfonamido)propylamino]methyl]phenyl]acetic acid
CID 106336801
2-[(4-aminobutylamino)methyl]benzonitrile
CID 107935930
N-[3-[(2-cyclopropylphenyl)methylamino]propyl]methanesulfonamide
CID 103739279
2-[(cyanomethylamino)methyl]benzonitrile
CID 46942219
N-[2-[(2-ethylphenyl)methylamino]ethyl]methanesulfonamide
CID 62392443
N'-hydroxy-2-[[3-(methanesulfonamido)propylamino]methyl]benzenecarboximidamide
CID 106339634
3-[(2-cyanophenyl)methylamino]propanoic acid
CID 43466460
2-[[3-(5-methyl-1H-pyrazol-4-yl)propylamino]methyl]benzonitrile
CID 103851222
2-[(prop-2-ynylamino)methyl]benzonitrile
CID 28563080
2-[[2-(2,6-dimethylphenyl)ethylamino]methyl]benzonitrile
CID 143173601
N-[3-[(4-cyano-2,6-difluorophenyl)methylamino]propyl]methanesulfonamide
CID 107165844

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2-cyanophenyl)methylamino]propyl]methanesulfonamide?
The IUPAC name of N-[3-[(2-cyanophenyl)methylamino]propyl]methanesulfonamide (CID 103616089) is N-[3-[(2-cyanophenyl)methylamino]propyl]methanesulfonamide.
What is the SMILES notation for N-[3-[(2-cyanophenyl)methylamino]propyl]methanesulfonamide?
The canonical SMILES for N-[3-[(2-cyanophenyl)methylamino]propyl]methanesulfonamide is CS(=O)(=O)NCCCNCc1ccccc1C#N.
What is the InChIKey of N-[3-[(2-cyanophenyl)methylamino]propyl]methanesulfonamide?
The InChIKey is OBUZGNMUWOEOSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S/c1-18(16,17)15-8-4-7-14-10-12-6-3-2-5-11(12)9-13/h2-3,5-6,14-15H,4,7-8,10H2,1H3.
What are the key properties of N-[3-[(2-cyanophenyl)methylamino]propyl]methanesulfonamide?
N-[3-[(2-cyanophenyl)methylamino]propyl]methanesulfonamide has a molecular weight of 267.35 g/mol, XLogP of 0.59, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2-cyanophenyl)methylamino]propyl]methanesulfonamide is sourced from PubChem (CID 103616089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).