4-[(2-aminophenyl)sulfonylmethyl]-3-fluorobenzonitrile

C14H11FN2O2S — CID 61369516

IUPAC4-[(2-aminophenyl)sulfonylmethyl]-3-fluorobenzonitrile
SMILESN#Cc1ccc(CS(=O)(=O)c2ccccc2N)c(F)c1
InChIInChI=1S/C14H11FN2O2S/c15-12-7-10(8-16)5-6-11(12)9-20(18,19)14-4-2-1-3-13(14)17/h1-7H,9,17H2
InChIKeyDIJOMLUVXFTBHP-UHFFFAOYSA-N
MW290.32 g/mol
LogP2.25
Rot. Bonds3

About 4-[(2-aminophenyl)sulfonylmethyl]-3-fluorobenzonitrile

4-[(2-aminophenyl)sulfonylmethyl]-3-fluorobenzonitrile (PubChem CID 61369516) has the molecular formula C14H11FN2O2S and a molecular weight of 290.32 g/mol. Its IUPAC name is 4-[(2-aminophenyl)sulfonylmethyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[(2-aminophenyl)sulfonylmethyl]-3-fluorobenzonitrile
PubChem CID61369516
Molecular FormulaC14H11FN2O2S
Molecular Weight290.32 g/mol
Exact Mass290.05
IUPAC Name4-[(2-aminophenyl)sulfonylmethyl]-3-fluorobenzonitrile
SMILESN#Cc1ccc(CS(=O)(=O)c2ccccc2N)c(F)c1
InChIInChI=1S/C14H11FN2O2S/c15-12-7-10(8-16)5-6-11(12)9-20(18,19)14-4-2-1-3-13(14)17/h1-7H,9,17H2
InChIKeyDIJOMLUVXFTBHP-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

2-[(2-fluoro-4-methoxyphenyl)methylsulfonyl]aniline
CID 102878450
3-fluoro-4-[(4-methylphenyl)sulfonylmethyl]benzonitrile
CID 60731049
3-fluoro-4-[(3-methylphenyl)sulfonylmethyl]benzonitrile
CID 64691648
2-[(2,3-difluorophenyl)methylsulfonyl]aniline
CID 61366847
4-[[(2-aminophenyl)methyl-methylamino]methyl]-3-fluorobenzonitrile
CID 43458571
3-fluoro-4-[(2-methylsulfonylanilino)methyl]benzonitrile
CID 75377294
2-[(4-cyano-2-fluorophenyl)methylsulfonyl]-2-methylpropanoic acid
CID 81228812
4-(butan-2-ylsulfonylmethyl)-3-fluorobenzonitrile
CID 64691816
4-[(2-amino-3-methylphenyl)sulfonylmethyl]-3-chlorobenzonitrile
CID 102670777
3-[(2-amino-4-chlorophenyl)sulfonylmethyl]-2-fluorobenzonitrile
CID 107120201
4-[(2-amino-6-chlorophenyl)sulfonylmethyl]-3-methylbenzonitrile
CID 114486300
3-[(4-amino-2-fluorophenyl)sulfonylmethyl]benzonitrile
CID 81192280

Frequently Asked Questions

What is the IUPAC name of 4-[(2-aminophenyl)sulfonylmethyl]-3-fluorobenzonitrile?
The IUPAC name of 4-[(2-aminophenyl)sulfonylmethyl]-3-fluorobenzonitrile (CID 61369516) is 4-[(2-aminophenyl)sulfonylmethyl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[(2-aminophenyl)sulfonylmethyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[(2-aminophenyl)sulfonylmethyl]-3-fluorobenzonitrile is N#Cc1ccc(CS(=O)(=O)c2ccccc2N)c(F)c1.
What is the InChIKey of 4-[(2-aminophenyl)sulfonylmethyl]-3-fluorobenzonitrile?
The InChIKey is DIJOMLUVXFTBHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN2O2S/c15-12-7-10(8-16)5-6-11(12)9-20(18,19)14-4-2-1-3-13(14)17/h1-7H,9,17H2.
What are the key properties of 4-[(2-aminophenyl)sulfonylmethyl]-3-fluorobenzonitrile?
4-[(2-aminophenyl)sulfonylmethyl]-3-fluorobenzonitrile 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 4-[(2-aminophenyl)sulfonylmethyl]-3-fluorobenzonitrile is sourced from PubChem (CID 61369516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).