3-[(4-amino-2-fluorophenyl)sulfonylmethyl]benzonitrile

C14H11FN2O2S — CID 81192280

IUPAC3-[(4-amino-2-fluorophenyl)sulfonylmethyl]benzonitrile
SMILESN#Cc1cccc(CS(=O)(=O)c2ccc(N)cc2F)c1
InChIInChI=1S/C14H11FN2O2S/c15-13-7-12(17)4-5-14(13)20(18,19)9-11-3-1-2-10(6-11)8-16/h1-7H,9,17H2
InChIKeyANNYZXKCZXCJGW-UHFFFAOYSA-N
MW290.32 g/mol
LogP2.25
Rot. Bonds3

About 3-[(4-amino-2-fluorophenyl)sulfonylmethyl]benzonitrile

3-[(4-amino-2-fluorophenyl)sulfonylmethyl]benzonitrile (PubChem CID 81192280) has the molecular formula C14H11FN2O2S and a molecular weight of 290.32 g/mol. Its IUPAC name is 3-[(4-amino-2-fluorophenyl)sulfonylmethyl]benzonitrile.

Molecular Properties

Compound Name3-[(4-amino-2-fluorophenyl)sulfonylmethyl]benzonitrile
PubChem CID81192280
Molecular FormulaC14H11FN2O2S
Molecular Weight290.32 g/mol
Exact Mass290.05
IUPAC Name3-[(4-amino-2-fluorophenyl)sulfonylmethyl]benzonitrile
SMILESN#Cc1cccc(CS(=O)(=O)c2ccc(N)cc2F)c1
InChIInChI=1S/C14H11FN2O2S/c15-13-7-12(17)4-5-14(13)20(18,19)9-11-3-1-2-10(6-11)8-16/h1-7H,9,17H2
InChIKeyANNYZXKCZXCJGW-UHFFFAOYSA-N
XLogP2.25
TPSA83.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.25
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

3-[(4-amino-2-bromophenyl)sulfonylmethyl]benzonitrile
CID 82834024
3-[(5-amino-2-methylphenyl)sulfonylmethyl]benzonitrile
CID 81190191
3-[(4-aminophenyl)sulfonylmethyl]benzonitrile
CID 61367834
3-[(2-amino-3-methylphenyl)sulfonylmethyl]benzonitrile
CID 81188599
3-[(2-nitrophenyl)sulfonylmethyl]benzonitrile
CID 64692642
3-[(3-chloro-4-fluorophenyl)sulfonylmethyl]benzonitrile
CID 63379331
(3-cyanophenyl)methanesulfonohydrazide
CID 43476897
3-[(2,5-dimethylphenyl)sulfonylmethyl]benzonitrile
CID 60731180
3-[(4-amino-2,6-difluorophenyl)sulfinylmethyl]benzonitrile
CID 61369619
3-[(4-amino-2,6-difluorophenyl)sulfanylmethyl]benzonitrile
CID 61360205
3-fluoro-4-(pyrimidin-2-ylmethylsulfonyl)aniline
CID 81193163
3-fluoro-4-(pyridin-2-ylmethylsulfonyl)aniline
CID 81192175

Frequently Asked Questions

What is the IUPAC name of 3-[(4-amino-2-fluorophenyl)sulfonylmethyl]benzonitrile?
The IUPAC name of 3-[(4-amino-2-fluorophenyl)sulfonylmethyl]benzonitrile (CID 81192280) is 3-[(4-amino-2-fluorophenyl)sulfonylmethyl]benzonitrile.
What is the SMILES notation for 3-[(4-amino-2-fluorophenyl)sulfonylmethyl]benzonitrile?
The canonical SMILES for 3-[(4-amino-2-fluorophenyl)sulfonylmethyl]benzonitrile is N#Cc1cccc(CS(=O)(=O)c2ccc(N)cc2F)c1.
What is the InChIKey of 3-[(4-amino-2-fluorophenyl)sulfonylmethyl]benzonitrile?
The InChIKey is ANNYZXKCZXCJGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN2O2S/c15-13-7-12(17)4-5-14(13)20(18,19)9-11-3-1-2-10(6-11)8-16/h1-7H,9,17H2.
What are the key properties of 3-[(4-amino-2-fluorophenyl)sulfonylmethyl]benzonitrile?
3-[(4-amino-2-fluorophenyl)sulfonylmethyl]benzonitrile has a molecular weight of 290.32 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-amino-2-fluorophenyl)sulfonylmethyl]benzonitrile is sourced from PubChem (CID 81192280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).