N-[3-[4-amino-3-(cyanomethyl)anilino]propyl]methanesulfonamide

C12H18N4O2S — CID 106333705

IUPACN-[3-[4-amino-3-(cyanomethyl)anilino]propyl]methanesulfonamide
SMILESCS(=O)(=O)NCCCNc1ccc(N)c(CC#N)c1
InChIInChI=1S/C12H18N4O2S/c1-19(17,18)16-8-2-7-15-11-3-4-12(14)10(9-11)5-6-13/h3-4,9,15-16H,2,5,7-8,14H2,1H3
InChIKeyZAAOJZQYLLEITB-UHFFFAOYSA-N
MW282.37 g/mol
LogP0.69
Rot. Bonds7

About N-[3-[4-amino-3-(cyanomethyl)anilino]propyl]methanesulfonamide

N-[3-[4-amino-3-(cyanomethyl)anilino]propyl]methanesulfonamide (PubChem CID 106333705) has the molecular formula C12H18N4O2S and a molecular weight of 282.37 g/mol. Its IUPAC name is N-[3-[4-amino-3-(cyanomethyl)anilino]propyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[4-amino-3-(cyanomethyl)anilino]propyl]methanesulfonamide
PubChem CID106333705
Molecular FormulaC12H18N4O2S
Molecular Weight282.37 g/mol
Exact Mass282.12
IUPAC NameN-[3-[4-amino-3-(cyanomethyl)anilino]propyl]methanesulfonamide
SMILESCS(=O)(=O)NCCCNc1ccc(N)c(CC#N)c1
InChIInChI=1S/C12H18N4O2S/c1-19(17,18)16-8-2-7-15-11-3-4-12(14)10(9-11)5-6-13/h3-4,9,15-16H,2,5,7-8,14H2,1H3
InChIKeyZAAOJZQYLLEITB-UHFFFAOYSA-N
XLogP0.69
TPSA108.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-amino-5-(3-methylsulfanylpropylamino)phenyl]acetonitrile
CID 102624367
2-[2-amino-5-(6-hydroxyhexylamino)phenyl]acetonitrile
CID 107843953
2-[2-amino-5-[3-(5-methyl-1H-pyrazol-4-yl)propylamino]phenyl]acetonitrile
CID 102624210
2-[2-amino-5-[2-(4-fluoro-2-methylphenyl)ethylamino]phenyl]acetonitrile
CID 102624530
2-[2-amino-5-(methylamino)phenyl]acetonitrile
CID 102623706
N-[3-(4-amino-3-propoxyanilino)propyl]methanesulfonamide
CID 106333876
2-[2-amino-5-(2-phenylethylamino)phenyl]acetonitrile
CID 102623736
2-[4-amino-3-(cyanomethyl)anilino]acetic acid
CID 102624226
2-[2-amino-5-(2-hydroxybutylamino)phenyl]acetonitrile
CID 102624703
2-[2-amino-5-[2-(3,5-difluorophenyl)ethylamino]phenyl]acetonitrile
CID 102624259
N-[3-[(2-amino-4-pyridinyl)amino]propyl]methanesulfonamide
CID 106331979
N-[3-(2-amino-5-fluoroanilino)propyl]methanesulfonamide
CID 106333751

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-amino-3-(cyanomethyl)anilino]propyl]methanesulfonamide?
The IUPAC name of N-[3-[4-amino-3-(cyanomethyl)anilino]propyl]methanesulfonamide (CID 106333705) is N-[3-[4-amino-3-(cyanomethyl)anilino]propyl]methanesulfonamide.
What is the SMILES notation for N-[3-[4-amino-3-(cyanomethyl)anilino]propyl]methanesulfonamide?
The canonical SMILES for N-[3-[4-amino-3-(cyanomethyl)anilino]propyl]methanesulfonamide is CS(=O)(=O)NCCCNc1ccc(N)c(CC#N)c1.
What is the InChIKey of N-[3-[4-amino-3-(cyanomethyl)anilino]propyl]methanesulfonamide?
The InChIKey is ZAAOJZQYLLEITB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2S/c1-19(17,18)16-8-2-7-15-11-3-4-12(14)10(9-11)5-6-13/h3-4,9,15-16H,2,5,7-8,14H2,1H3.
What are the key properties of N-[3-[4-amino-3-(cyanomethyl)anilino]propyl]methanesulfonamide?
N-[3-[4-amino-3-(cyanomethyl)anilino]propyl]methanesulfonamide has a molecular weight of 282.37 g/mol, XLogP of 0.69, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-amino-3-(cyanomethyl)anilino]propyl]methanesulfonamide is sourced from PubChem (CID 106333705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).