3-[(2-amino-3-methylphenyl)sulfonylmethyl]-2-fluorobenzonitrile

C15H13FN2O2S — CID 107120239

IUPAC3-[(2-amino-3-methylphenyl)sulfonylmethyl]-2-fluorobenzonitrile
SMILESCc1cccc(S(=O)(=O)Cc2cccc(C#N)c2F)c1N
InChIInChI=1S/C15H13FN2O2S/c1-10-4-2-7-13(15(10)18)21(19,20)9-12-6-3-5-11(8-17)14(12)16/h2-7H,9,18H2,1H3
InChIKeyXCPGXOYRLPHNEZ-UHFFFAOYSA-N
MW304.35 g/mol
LogP2.56
Rot. Bonds3

About 3-[(2-amino-3-methylphenyl)sulfonylmethyl]-2-fluorobenzonitrile

3-[(2-amino-3-methylphenyl)sulfonylmethyl]-2-fluorobenzonitrile (PubChem CID 107120239) has the molecular formula C15H13FN2O2S and a molecular weight of 304.35 g/mol. Its IUPAC name is 3-[(2-amino-3-methylphenyl)sulfonylmethyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name3-[(2-amino-3-methylphenyl)sulfonylmethyl]-2-fluorobenzonitrile
PubChem CID107120239
Molecular FormulaC15H13FN2O2S
Molecular Weight304.35 g/mol
Exact Mass304.07
IUPAC Name3-[(2-amino-3-methylphenyl)sulfonylmethyl]-2-fluorobenzonitrile
SMILESCc1cccc(S(=O)(=O)Cc2cccc(C#N)c2F)c1N
InChIInChI=1S/C15H13FN2O2S/c1-10-4-2-7-13(15(10)18)21(19,20)9-12-6-3-5-11(8-17)14(12)16/h2-7H,9,18H2,1H3
InChIKeyXCPGXOYRLPHNEZ-UHFFFAOYSA-N
XLogP2.56
TPSA83.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Amino-6-(3,5-dimethylphenyl)sulfonylbenzonitrile
CID 1536
Athyl-o-aminophenyl-sulfon
CID 69863463
4'-Cyano-2'-(2,4-difluorophenylthio)methanesulfonanilide
CID 10404983
3-Trifluoromethyl-2-(3-methyl-2-aminophenylthio) benzonitrile
CID 53909561
4-Cyano-2-[(2,4-difluorophenyl)sulfanylmethyl]-1-(sulfinatoamino)benzene
CID 57185938
2-[3,5-Bis(trifluoromethyl)phenyl]sulfonylaniline
CID 139901907
3-cyano-N-(2,4-difluorophenyl)-5-methylbenzenesulfonamide
CID 153583962
3-Amino-2-ethylsulfonyl-4-fluorobenzonitrile
CID 174423194
[4-[(2,4-Difluorophenyl)sulfonylamino]-3,5-dimethylphenyl] thiocyanate
CID 8189578
[4-[(4-Fluorophenyl)sulfonylamino]-3,5-dimethylphenyl] thiocyanate
CID 8189579
[4-[(3-Fluorophenyl)sulfonylamino]-3,5-dimethylphenyl] thiocyanate
CID 8189580
[4-[(3,4-Difluorophenyl)sulfonylamino]-3,5-dimethylphenyl] thiocyanate
CID 8189586

Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-3-methylphenyl)sulfonylmethyl]-2-fluorobenzonitrile?
The IUPAC name of 3-[(2-amino-3-methylphenyl)sulfonylmethyl]-2-fluorobenzonitrile (CID 107120239) is 3-[(2-amino-3-methylphenyl)sulfonylmethyl]-2-fluorobenzonitrile.
What is the SMILES notation for 3-[(2-amino-3-methylphenyl)sulfonylmethyl]-2-fluorobenzonitrile?
The canonical SMILES for 3-[(2-amino-3-methylphenyl)sulfonylmethyl]-2-fluorobenzonitrile is Cc1cccc(S(=O)(=O)Cc2cccc(C#N)c2F)c1N.
What is the InChIKey of 3-[(2-amino-3-methylphenyl)sulfonylmethyl]-2-fluorobenzonitrile?
The InChIKey is XCPGXOYRLPHNEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2O2S/c1-10-4-2-7-13(15(10)18)21(19,20)9-12-6-3-5-11(8-17)14(12)16/h2-7H,9,18H2,1H3.
What are the key properties of 3-[(2-amino-3-methylphenyl)sulfonylmethyl]-2-fluorobenzonitrile?
3-[(2-amino-3-methylphenyl)sulfonylmethyl]-2-fluorobenzonitrile has a molecular weight of 304.35 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-3-methylphenyl)sulfonylmethyl]-2-fluorobenzonitrile is sourced from PubChem (CID 107120239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).