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

C12H11ClFN3O2S — CID 115992341

IUPAC2-amino-3-(3-chloro-4-fluoroanilino)benzenesulfonamide
SMILESNc1c(Nc2ccc(F)c(Cl)c2)cccc1S(N)(=O)=O
InChIInChI=1S/C12H11ClFN3O2S/c13-8-6-7(4-5-9(8)14)17-10-2-1-3-11(12(10)15)20(16,18)19/h1-6,17H,15H2,(H2,16,18,19)
InChIKeyTXWZKPWPRHQUDQ-UHFFFAOYSA-N
MW315.76 g/mol
LogP2.45
Rot. Bonds3

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

2-amino-3-(3-chloro-4-fluoroanilino)benzenesulfonamide (PubChem CID 115992341) has the molecular formula C12H11ClFN3O2S and a molecular weight of 315.76 g/mol. Its IUPAC name is 2-amino-3-(3-chloro-4-fluoroanilino)benzenesulfonamide.

Molecular Properties

Compound Name2-amino-3-(3-chloro-4-fluoroanilino)benzenesulfonamide
PubChem CID115992341
Molecular FormulaC12H11ClFN3O2S
Molecular Weight315.76 g/mol
Exact Mass315.02
IUPAC Name2-amino-3-(3-chloro-4-fluoroanilino)benzenesulfonamide
SMILESNc1c(Nc2ccc(F)c(Cl)c2)cccc1S(N)(=O)=O
InChIInChI=1S/C12H11ClFN3O2S/c13-8-6-7(4-5-9(8)14)17-10-2-1-3-11(12(10)15)20(16,18)19/h1-6,17H,15H2,(H2,16,18,19)
InChIKeyTXWZKPWPRHQUDQ-UHFFFAOYSA-N
XLogP2.45
TPSA98.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.76
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-(3-chloro-4-methylanilino)benzenesulfonamide
CID 115992284
2-amino-3-(3-chloro-2-fluoroanilino)benzenesulfonamide
CID 115992346
2-amino-3-(2,5-difluoroanilino)benzenesulfonamide
CID 115992299
2-amino-3-(2,6-dichloroanilino)benzenesulfonamide
CID 115992809
2-(3-chloro-4-fluoroanilino)pyridine-3-sulfonamide
CID 53151387
2-(3-chloro-4-fluoroanilino)-N-methylbenzenesulfonamide
CID 43454338
2-amino-3-(3-bromo-4-methoxyanilino)benzenesulfonamide
CID 115992812
N-(3-chloro-4-fluorophenyl)-2-fluoro-3-sulfamoylbenzamide
CID 121267983
2-amino-3-(4-fluoro-2-iodoanilino)benzenesulfonamide
CID 115992857
2-amino-3-[(2,5-difluorophenyl)methylamino]benzenesulfonamide
CID 115992748
2-amino-6-(3-chloro-4-fluoroanilino)-3-fluorobenzoic acid
CID 83215734
3-chloro-1-N-(4-chlorophenyl)benzene-1,2-diamine
CID 104834042

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(3-chloro-4-fluoroanilino)benzenesulfonamide?
The IUPAC name of 2-amino-3-(3-chloro-4-fluoroanilino)benzenesulfonamide (CID 115992341) is 2-amino-3-(3-chloro-4-fluoroanilino)benzenesulfonamide.
What is the SMILES notation for 2-amino-3-(3-chloro-4-fluoroanilino)benzenesulfonamide?
The canonical SMILES for 2-amino-3-(3-chloro-4-fluoroanilino)benzenesulfonamide is Nc1c(Nc2ccc(F)c(Cl)c2)cccc1S(N)(=O)=O.
What is the InChIKey of 2-amino-3-(3-chloro-4-fluoroanilino)benzenesulfonamide?
The InChIKey is TXWZKPWPRHQUDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClFN3O2S/c13-8-6-7(4-5-9(8)14)17-10-2-1-3-11(12(10)15)20(16,18)19/h1-6,17H,15H2,(H2,16,18,19).
What are the key properties of 2-amino-3-(3-chloro-4-fluoroanilino)benzenesulfonamide?
2-amino-3-(3-chloro-4-fluoroanilino)benzenesulfonamide has a molecular weight of 315.76 g/mol, XLogP of 2.45, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(3-chloro-4-fluoroanilino)benzenesulfonamide is sourced from PubChem (CID 115992341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).