2-(2-amino-4-methylsulfonylanilino)-6-fluorobenzonitrile

C14H12FN3O2S — CID 43580477

IUPAC2-(2-amino-4-methylsulfonylanilino)-6-fluorobenzonitrile
SMILESCS(=O)(=O)c1ccc(Nc2cccc(F)c2C#N)c(N)c1
InChIInChI=1S/C14H12FN3O2S/c1-21(19,20)9-5-6-14(12(17)7-9)18-13-4-2-3-11(15)10(13)8-16/h2-7,18H,17H2,1H3
InChIKeyDXCHUQOIQPWOLE-UHFFFAOYSA-N
MW305.33 g/mol
LogP2.43
Rot. Bonds3

About 2-(2-amino-4-methylsulfonylanilino)-6-fluorobenzonitrile

2-(2-amino-4-methylsulfonylanilino)-6-fluorobenzonitrile (PubChem CID 43580477) has the molecular formula C14H12FN3O2S and a molecular weight of 305.33 g/mol. Its IUPAC name is 2-(2-amino-4-methylsulfonylanilino)-6-fluorobenzonitrile.

Molecular Properties

Compound Name2-(2-amino-4-methylsulfonylanilino)-6-fluorobenzonitrile
PubChem CID43580477
Molecular FormulaC14H12FN3O2S
Molecular Weight305.33 g/mol
Exact Mass305.06
IUPAC Name2-(2-amino-4-methylsulfonylanilino)-6-fluorobenzonitrile
SMILESCS(=O)(=O)c1ccc(Nc2cccc(F)c2C#N)c(N)c1
InChIInChI=1S/C14H12FN3O2S/c1-21(19,20)9-5-6-14(12(17)7-9)18-13-4-2-3-11(15)10(13)8-16/h2-7,18H,17H2,1H3
InChIKeyDXCHUQOIQPWOLE-UHFFFAOYSA-N
XLogP2.43
TPSA95.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-(2-cyano-3-fluoroanilino)benzenesulfonamide
CID 43580501
4-amino-N-(2-cyano-3-fluorophenyl)-3-fluorobenzenesulfonamide
CID 82845262
3-amino-4-bromo-N-(2-cyano-3-fluorophenyl)benzenesulfonamide
CID 115328819
2-(4-aminoanilino)-6-fluorobenzonitrile
CID 43580495
2-(3-bromo-2-cyanoanilino)-6-fluorobenzonitrile
CID 114880644
4-(2-cyano-3-fluoroanilino)-3-fluorobenzoic acid
CID 79513008
2-(2-cyanoanilino)-6-fluorobenzonitrile
CID 43580771
2-(2-amino-4-nitroanilino)-6-methylbenzonitrile
CID 107802726
1-N-(3-fluoro-4-methoxyphenyl)-4-methylsulfonylbenzene-1,2-diamine
CID 43448114
1-N-(3,5-dimethylphenyl)-4-methylsulfonylbenzene-1,2-diamine
CID 43448062
1-N-(2-bromo-4-methylphenyl)-4-methylsulfonylbenzene-1,2-diamine
CID 43448020
2-(2-bromo-4-cyanoanilino)-6-fluorobenzonitrile
CID 82798506

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-4-methylsulfonylanilino)-6-fluorobenzonitrile?
The IUPAC name of 2-(2-amino-4-methylsulfonylanilino)-6-fluorobenzonitrile (CID 43580477) is 2-(2-amino-4-methylsulfonylanilino)-6-fluorobenzonitrile.
What is the SMILES notation for 2-(2-amino-4-methylsulfonylanilino)-6-fluorobenzonitrile?
The canonical SMILES for 2-(2-amino-4-methylsulfonylanilino)-6-fluorobenzonitrile is CS(=O)(=O)c1ccc(Nc2cccc(F)c2C#N)c(N)c1.
What is the InChIKey of 2-(2-amino-4-methylsulfonylanilino)-6-fluorobenzonitrile?
The InChIKey is DXCHUQOIQPWOLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3O2S/c1-21(19,20)9-5-6-14(12(17)7-9)18-13-4-2-3-11(15)10(13)8-16/h2-7,18H,17H2,1H3.
What are the key properties of 2-(2-amino-4-methylsulfonylanilino)-6-fluorobenzonitrile?
2-(2-amino-4-methylsulfonylanilino)-6-fluorobenzonitrile has a molecular weight of 305.33 g/mol, XLogP of 2.43, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-4-methylsulfonylanilino)-6-fluorobenzonitrile is sourced from PubChem (CID 43580477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).