1-(3-cyanophenyl)-N-(2-methylprop-2-enyl)methanesulfonamide

C12H14N2O2S — CID 114616443

IUPAC1-(3-cyanophenyl)-N-(2-methylprop-2-enyl)methanesulfonamide
SMILESC=C(C)CNS(=O)(=O)Cc1cccc(C#N)c1
InChIInChI=1S/C12H14N2O2S/c1-10(2)8-14-17(15,16)9-12-5-3-4-11(6-12)7-13/h3-6,14H,1,8-9H2,2H3
InChIKeyFUWOQFDUTGZSAR-UHFFFAOYSA-N
MW250.32 g/mol
LogP1.55
Rot. Bonds5

About 1-(3-cyanophenyl)-N-(2-methylprop-2-enyl)methanesulfonamide

1-(3-cyanophenyl)-N-(2-methylprop-2-enyl)methanesulfonamide (PubChem CID 114616443) has the molecular formula C12H14N2O2S and a molecular weight of 250.32 g/mol. Its IUPAC name is 1-(3-cyanophenyl)-N-(2-methylprop-2-enyl)methanesulfonamide.

Molecular Properties

Compound Name1-(3-cyanophenyl)-N-(2-methylprop-2-enyl)methanesulfonamide
PubChem CID114616443
Molecular FormulaC12H14N2O2S
Molecular Weight250.32 g/mol
Exact Mass250.08
IUPAC Name1-(3-cyanophenyl)-N-(2-methylprop-2-enyl)methanesulfonamide
SMILESC=C(C)CNS(=O)(=O)Cc1cccc(C#N)c1
InChIInChI=1S/C12H14N2O2S/c1-10(2)8-14-17(15,16)9-12-5-3-4-11(6-12)7-13/h3-6,14H,1,8-9H2,2H3
InChIKeyFUWOQFDUTGZSAR-UHFFFAOYSA-N
XLogP1.55
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-cyanophenyl)-N-[(2R)-2-hydroxypropyl]methanesulfonamide
CID 83029588
(3-cyanophenyl)methanesulfonohydrazide
CID 43476897
1-(3-cyanophenyl)-N-(3-hydroxy-2,2-dimethylpropyl)methanesulfonamide
CID 115363084
1-(3-cyanophenyl)-N-(2-hydroxy-3-methylbutyl)methanesulfonamide
CID 115755079
1-(3-cyanophenyl)-N-(2-methoxypropyl)methanesulfonamide
CID 102697469
1-(3-cyanophenyl)-N-[2-methyl-3-(methylamino)propyl]methanesulfonamide
CID 115302875
methyl 3-[(3-cyanophenyl)methylsulfonylamino]-2-hydroxypropanoate
CID 103878673
1-(3-cyanophenyl)-N-(4-hydroxy-3-methylbutan-2-yl)methanesulfonamide
CID 115754866
5-cyano-2-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide
CID 114616340
1-(3-cyanophenyl)-N-[3-(diethylamino)propyl]methanesulfonamide
CID 78863466
1-(3-cyanophenyl)-N-(2-cyclopropyl-2-hydroxyethyl)methanesulfonamide
CID 55171408
N-(4-amino-3-methylphenyl)-1-(3-cyanophenyl)methanesulfonamide
CID 43604837

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyanophenyl)-N-(2-methylprop-2-enyl)methanesulfonamide?
The IUPAC name of 1-(3-cyanophenyl)-N-(2-methylprop-2-enyl)methanesulfonamide (CID 114616443) is 1-(3-cyanophenyl)-N-(2-methylprop-2-enyl)methanesulfonamide.
What is the SMILES notation for 1-(3-cyanophenyl)-N-(2-methylprop-2-enyl)methanesulfonamide?
The canonical SMILES for 1-(3-cyanophenyl)-N-(2-methylprop-2-enyl)methanesulfonamide is C=C(C)CNS(=O)(=O)Cc1cccc(C#N)c1.
What is the InChIKey of 1-(3-cyanophenyl)-N-(2-methylprop-2-enyl)methanesulfonamide?
The InChIKey is FUWOQFDUTGZSAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S/c1-10(2)8-14-17(15,16)9-12-5-3-4-11(6-12)7-13/h3-6,14H,1,8-9H2,2H3.
What are the key properties of 1-(3-cyanophenyl)-N-(2-methylprop-2-enyl)methanesulfonamide?
1-(3-cyanophenyl)-N-(2-methylprop-2-enyl)methanesulfonamide has a molecular weight of 250.32 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyanophenyl)-N-(2-methylprop-2-enyl)methanesulfonamide is sourced from PubChem (CID 114616443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).