3-amino-4-(5-chloro-2-fluoroanilino)benzenesulfonamide

C12H11ClFN3O2S — CID 43438429

IUPAC3-amino-4-(5-chloro-2-fluoroanilino)benzenesulfonamide
SMILESNc1cc(S(N)(=O)=O)ccc1Nc1cc(Cl)ccc1F
InChIInChI=1S/C12H11ClFN3O2S/c13-7-1-3-9(14)12(5-7)17-11-4-2-8(6-10(11)15)20(16,18)19/h1-6,17H,15H2,(H2,16,18,19)
InChIKeyVSQFEWSTFIDVGE-UHFFFAOYSA-N
MW315.76 g/mol
LogP2.45
Rot. Bonds3

About 3-amino-4-(5-chloro-2-fluoroanilino)benzenesulfonamide

3-amino-4-(5-chloro-2-fluoroanilino)benzenesulfonamide (PubChem CID 43438429) has the molecular formula C12H11ClFN3O2S and a molecular weight of 315.76 g/mol. Its IUPAC name is 3-amino-4-(5-chloro-2-fluoroanilino)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-(5-chloro-2-fluoroanilino)benzenesulfonamide
PubChem CID43438429
Molecular FormulaC12H11ClFN3O2S
Molecular Weight315.76 g/mol
Exact Mass315.02
IUPAC Name3-amino-4-(5-chloro-2-fluoroanilino)benzenesulfonamide
SMILESNc1cc(S(N)(=O)=O)ccc1Nc1cc(Cl)ccc1F
InChIInChI=1S/C12H11ClFN3O2S/c13-7-1-3-9(14)12(5-7)17-11-4-2-8(6-10(11)15)20(16,18)19/h1-6,17H,15H2,(H2,16,18,19)
InChIKeyVSQFEWSTFIDVGE-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

3-amino-4-(2,4-difluoroanilino)benzenesulfonamide
CID 43153461
3-amino-4-(3,4,5-trifluoroanilino)benzenesulfonamide
CID 62809987
3-amino-4-(2,5-difluoroanilino)-N-methylbenzenesulfonamide
CID 43449169
1-N-(5-chloro-2-fluorophenyl)-4-nitrobenzene-1,2-diamine
CID 62508111
3-amino-4-[(3-chloro-4-fluorophenyl)methylamino]benzenesulfonamide
CID 62537254
3-amino-4-(2-cyano-3-fluoroanilino)benzenesulfonamide
CID 43580501
3-amino-4-(2-bromoanilino)benzenesulfonamide
CID 43330972
4-amino-3-(2-fluoroanilino)benzenesulfonamide
CID 82907833
3-amino-4-[(3-chlorophenyl)methylamino]benzenesulfonamide
CID 62538734
1-N-(5-chloro-2-fluorophenyl)-4-fluoro-5-methylbenzene-1,2-diamine
CID 103589946
4-chloro-1-fluoro-2-(sulfamoylamino)benzene
CID 112573776
3-amino-N-(2-bromo-5-chlorophenyl)-4-fluorobenzenesulfonamide
CID 81262729

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(5-chloro-2-fluoroanilino)benzenesulfonamide?
The IUPAC name of 3-amino-4-(5-chloro-2-fluoroanilino)benzenesulfonamide (CID 43438429) is 3-amino-4-(5-chloro-2-fluoroanilino)benzenesulfonamide.
What is the SMILES notation for 3-amino-4-(5-chloro-2-fluoroanilino)benzenesulfonamide?
The canonical SMILES for 3-amino-4-(5-chloro-2-fluoroanilino)benzenesulfonamide is Nc1cc(S(N)(=O)=O)ccc1Nc1cc(Cl)ccc1F.
What is the InChIKey of 3-amino-4-(5-chloro-2-fluoroanilino)benzenesulfonamide?
The InChIKey is VSQFEWSTFIDVGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClFN3O2S/c13-7-1-3-9(14)12(5-7)17-11-4-2-8(6-10(11)15)20(16,18)19/h1-6,17H,15H2,(H2,16,18,19).
What are the key properties of 3-amino-4-(5-chloro-2-fluoroanilino)benzenesulfonamide?
3-amino-4-(5-chloro-2-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 3-amino-4-(5-chloro-2-fluoroanilino)benzenesulfonamide is sourced from PubChem (CID 43438429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).