3-amino-4-(2-cyano-3-fluoroanilino)benzenesulfonamide

C13H11FN4O2S — CID 43580501

IUPAC3-amino-4-(2-cyano-3-fluoroanilino)benzenesulfonamide
SMILESN#Cc1c(F)cccc1Nc1ccc(S(N)(=O)=O)cc1N
InChIInChI=1S/C13H11FN4O2S/c14-10-2-1-3-12(9(10)7-15)18-13-5-4-8(6-11(13)16)21(17,19)20/h1-6,18H,16H2,(H2,17,19,20)
InChIKeyXDJIXMDDGXKBHN-UHFFFAOYSA-N
MW306.32 g/mol
LogP1.67
Rot. Bonds3

About 3-amino-4-(2-cyano-3-fluoroanilino)benzenesulfonamide

3-amino-4-(2-cyano-3-fluoroanilino)benzenesulfonamide (PubChem CID 43580501) has the molecular formula C13H11FN4O2S and a molecular weight of 306.32 g/mol. Its IUPAC name is 3-amino-4-(2-cyano-3-fluoroanilino)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-(2-cyano-3-fluoroanilino)benzenesulfonamide
PubChem CID43580501
Molecular FormulaC13H11FN4O2S
Molecular Weight306.32 g/mol
Exact Mass306.06
IUPAC Name3-amino-4-(2-cyano-3-fluoroanilino)benzenesulfonamide
SMILESN#Cc1c(F)cccc1Nc1ccc(S(N)(=O)=O)cc1N
InChIInChI=1S/C13H11FN4O2S/c14-10-2-1-3-12(9(10)7-15)18-13-5-4-8(6-11(13)16)21(17,19)20/h1-6,18H,16H2,(H2,17,19,20)
InChIKeyXDJIXMDDGXKBHN-UHFFFAOYSA-N
XLogP1.67
TPSA122.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-amino-4-methylsulfonylanilino)-6-fluorobenzonitrile
CID 43580477
3-amino-4-bromo-N-(2-cyano-3-fluorophenyl)benzenesulfonamide
CID 115328819
3-amino-4-(2,4-difluoroanilino)benzenesulfonamide
CID 43153461
4-amino-N-(2-cyano-3-fluorophenyl)-3-fluorobenzenesulfonamide
CID 82845262
3-amino-4-(5-chloro-2-fluoroanilino)benzenesulfonamide
CID 43438429
3-amino-4-(2-bromoanilino)benzenesulfonamide
CID 43330972
4-amino-3-(2-fluoroanilino)benzenesulfonamide
CID 82907833
3-amino-4-(3,4,5-trifluoroanilino)benzenesulfonamide
CID 62809987
2-(4-aminoanilino)-6-fluorobenzonitrile
CID 43580495
2-(3-bromo-2-cyanoanilino)-6-fluorobenzonitrile
CID 114880644
2-(2-bromo-4-cyanoanilino)-6-fluorobenzonitrile
CID 82798506
4-(2-cyano-3-fluoroanilino)-3-fluorobenzoic acid
CID 79513008

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(2-cyano-3-fluoroanilino)benzenesulfonamide?
The IUPAC name of 3-amino-4-(2-cyano-3-fluoroanilino)benzenesulfonamide (CID 43580501) is 3-amino-4-(2-cyano-3-fluoroanilino)benzenesulfonamide.
What is the SMILES notation for 3-amino-4-(2-cyano-3-fluoroanilino)benzenesulfonamide?
The canonical SMILES for 3-amino-4-(2-cyano-3-fluoroanilino)benzenesulfonamide is N#Cc1c(F)cccc1Nc1ccc(S(N)(=O)=O)cc1N.
What is the InChIKey of 3-amino-4-(2-cyano-3-fluoroanilino)benzenesulfonamide?
The InChIKey is XDJIXMDDGXKBHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN4O2S/c14-10-2-1-3-12(9(10)7-15)18-13-5-4-8(6-11(13)16)21(17,19)20/h1-6,18H,16H2,(H2,17,19,20).
What are the key properties of 3-amino-4-(2-cyano-3-fluoroanilino)benzenesulfonamide?
3-amino-4-(2-cyano-3-fluoroanilino)benzenesulfonamide has a molecular weight of 306.32 g/mol, XLogP of 1.67, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(2-cyano-3-fluoroanilino)benzenesulfonamide is sourced from PubChem (CID 43580501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).