5-amino-3-(4-fluoroanilino)-2-methylbenzenesulfonamide

C13H14FN3O2S — CID 79896123

IUPAC5-amino-3-(4-fluoroanilino)-2-methylbenzenesulfonamide
SMILESCc1c(Nc2ccc(F)cc2)cc(N)cc1S(N)(=O)=O
InChIInChI=1S/C13H14FN3O2S/c1-8-12(17-11-4-2-9(14)3-5-11)6-10(15)7-13(8)20(16,18)19/h2-7,17H,15H2,1H3,(H2,16,18,19)
InChIKeyFLHULGSBNJYVOI-UHFFFAOYSA-N
MW295.34 g/mol
LogP2.11
Rot. Bonds3

About 5-amino-3-(4-fluoroanilino)-2-methylbenzenesulfonamide

5-amino-3-(4-fluoroanilino)-2-methylbenzenesulfonamide (PubChem CID 79896123) has the molecular formula C13H14FN3O2S and a molecular weight of 295.34 g/mol. Its IUPAC name is 5-amino-3-(4-fluoroanilino)-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-amino-3-(4-fluoroanilino)-2-methylbenzenesulfonamide
PubChem CID79896123
Molecular FormulaC13H14FN3O2S
Molecular Weight295.34 g/mol
Exact Mass295.08
IUPAC Name5-amino-3-(4-fluoroanilino)-2-methylbenzenesulfonamide
SMILESCc1c(Nc2ccc(F)cc2)cc(N)cc1S(N)(=O)=O
InChIInChI=1S/C13H14FN3O2S/c1-8-12(17-11-4-2-9(14)3-5-11)6-10(15)7-13(8)20(16,18)19/h2-7,17H,15H2,1H3,(H2,16,18,19)
InChIKeyFLHULGSBNJYVOI-UHFFFAOYSA-N
XLogP2.11
TPSA98.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.11
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

5-amino-3-(4-ethylanilino)-2-methylbenzenesulfonamide
CID 79899521
5-amino-3-(3,4-dimethylanilino)-2-methylbenzenesulfonamide
CID 79899530
5-amino-3-(2,5-dimethylanilino)-2-methylbenzenesulfonamide
CID 79899513
5-amino-3-(2-chloroanilino)-2-methylbenzenesulfonamide
CID 79896206
5-amino-3-(2-ethylanilino)-2-methylbenzenesulfonamide
CID 79899523
5-amino-3-(2-bromo-6-fluoroanilino)-2-methylbenzenesulfonamide
CID 107596732
5-amino-3-[(3-fluorophenyl)methylamino]-2-methylbenzenesulfonamide
CID 79899493
5-amino-2-methyl-3-(3-methylpentan-3-ylamino)benzenesulfonamide
CID 106328139
5-amino-2-methyl-3-(2-methylsulfonylethylamino)benzenesulfonamide
CID 79896211
5-amino-3-(2,2-dimethylbutylamino)-2-methylbenzenesulfonamide
CID 103460220
5-amino-3-hydroxy-2-methylbenzenesulfonamide
CID 79904666
2-N-(4-fluorophenyl)-4,5-dimethylbenzene-1,2-diamine
CID 114281220

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(4-fluoroanilino)-2-methylbenzenesulfonamide?
The IUPAC name of 5-amino-3-(4-fluoroanilino)-2-methylbenzenesulfonamide (CID 79896123) is 5-amino-3-(4-fluoroanilino)-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-amino-3-(4-fluoroanilino)-2-methylbenzenesulfonamide?
The canonical SMILES for 5-amino-3-(4-fluoroanilino)-2-methylbenzenesulfonamide is Cc1c(Nc2ccc(F)cc2)cc(N)cc1S(N)(=O)=O.
What is the InChIKey of 5-amino-3-(4-fluoroanilino)-2-methylbenzenesulfonamide?
The InChIKey is FLHULGSBNJYVOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O2S/c1-8-12(17-11-4-2-9(14)3-5-11)6-10(15)7-13(8)20(16,18)19/h2-7,17H,15H2,1H3,(H2,16,18,19).
What are the key properties of 5-amino-3-(4-fluoroanilino)-2-methylbenzenesulfonamide?
5-amino-3-(4-fluoroanilino)-2-methylbenzenesulfonamide has a molecular weight of 295.34 g/mol, XLogP of 2.11, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(4-fluoroanilino)-2-methylbenzenesulfonamide is sourced from PubChem (CID 79896123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).