3-[(2-amino-4-chlorophenyl)sulfonylmethyl]-2-fluorobenzonitrile

C14H10ClFN2O2S — CID 107120201

IUPAC3-[(2-amino-4-chlorophenyl)sulfonylmethyl]-2-fluorobenzonitrile
SMILESN#Cc1cccc(CS(=O)(=O)c2ccc(Cl)cc2N)c1F
InChIInChI=1S/C14H10ClFN2O2S/c15-11-4-5-13(12(18)6-11)21(19,20)8-10-3-1-2-9(7-17)14(10)16/h1-6H,8,18H2
InChIKeyYYXSSGJSPYSGOF-UHFFFAOYSA-N
MW324.76 g/mol
LogP2.91
Rot. Bonds3

About 3-[(2-amino-4-chlorophenyl)sulfonylmethyl]-2-fluorobenzonitrile

3-[(2-amino-4-chlorophenyl)sulfonylmethyl]-2-fluorobenzonitrile (PubChem CID 107120201) has the molecular formula C14H10ClFN2O2S and a molecular weight of 324.76 g/mol. Its IUPAC name is 3-[(2-amino-4-chlorophenyl)sulfonylmethyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name3-[(2-amino-4-chlorophenyl)sulfonylmethyl]-2-fluorobenzonitrile
PubChem CID107120201
Molecular FormulaC14H10ClFN2O2S
Molecular Weight324.76 g/mol
Exact Mass324.01
IUPAC Name3-[(2-amino-4-chlorophenyl)sulfonylmethyl]-2-fluorobenzonitrile
SMILESN#Cc1cccc(CS(=O)(=O)c2ccc(Cl)cc2N)c1F
InChIInChI=1S/C14H10ClFN2O2S/c15-11-4-5-13(12(18)6-11)21(19,20)8-10-3-1-2-9(7-17)14(10)16/h1-6H,8,18H2
InChIKeyYYXSSGJSPYSGOF-UHFFFAOYSA-N
XLogP2.91
TPSA83.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.76
LogP ≤ 52.91
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

5-chloro-2-[(3-chloro-2-fluorophenyl)methylsulfonyl]aniline
CID 102864558
5-[(2-amino-4-chlorophenyl)sulfonylmethyl]-2-fluorobenzonitrile
CID 107889459
2-fluoro-3-[(2-fluorophenyl)sulfonylmethyl]benzonitrile
CID 107119999
3-[(2-amino-3-methylphenyl)sulfonylmethyl]-2-fluorobenzonitrile
CID 107120239
3-[(2-bromophenyl)sulfonylmethyl]-2-fluorobenzonitrile
CID 107120007
2-fluoro-3-(methylsulfonylmethyl)benzonitrile
CID 107120026
2-[(2-amino-4-methylphenyl)sulfonylmethyl]benzonitrile
CID 81180802
5-bromo-2-[(2,3-difluorophenyl)methylsulfonyl]aniline
CID 81184753
4-chloro-2-[(2-fluoro-3-methoxyphenyl)methylsulfonyl]aniline
CID 104795740
2-[(2,3-difluorophenyl)methylsulfonyl]aniline
CID 61366847
2-amino-4-chloro-N-(2-cyanophenyl)benzenesulfonamide
CID 28542938
2-[(4-amino-3-fluorophenyl)sulfonylmethyl]benzonitrile
CID 81191177

Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-4-chlorophenyl)sulfonylmethyl]-2-fluorobenzonitrile?
The IUPAC name of 3-[(2-amino-4-chlorophenyl)sulfonylmethyl]-2-fluorobenzonitrile (CID 107120201) is 3-[(2-amino-4-chlorophenyl)sulfonylmethyl]-2-fluorobenzonitrile.
What is the SMILES notation for 3-[(2-amino-4-chlorophenyl)sulfonylmethyl]-2-fluorobenzonitrile?
The canonical SMILES for 3-[(2-amino-4-chlorophenyl)sulfonylmethyl]-2-fluorobenzonitrile is N#Cc1cccc(CS(=O)(=O)c2ccc(Cl)cc2N)c1F.
What is the InChIKey of 3-[(2-amino-4-chlorophenyl)sulfonylmethyl]-2-fluorobenzonitrile?
The InChIKey is YYXSSGJSPYSGOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClFN2O2S/c15-11-4-5-13(12(18)6-11)21(19,20)8-10-3-1-2-9(7-17)14(10)16/h1-6H,8,18H2.
What are the key properties of 3-[(2-amino-4-chlorophenyl)sulfonylmethyl]-2-fluorobenzonitrile?
3-[(2-amino-4-chlorophenyl)sulfonylmethyl]-2-fluorobenzonitrile has a molecular weight of 324.76 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-4-chlorophenyl)sulfonylmethyl]-2-fluorobenzonitrile is sourced from PubChem (CID 107120201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).