5-amino-3-(2-bromo-6-fluoroanilino)-2-methylbenzenesulfonamide

C13H13BrFN3O2S — CID 107596732

IUPAC5-amino-3-(2-bromo-6-fluoroanilino)-2-methylbenzenesulfonamide
SMILESCc1c(Nc2c(F)cccc2Br)cc(N)cc1S(N)(=O)=O
InChIInChI=1S/C13H13BrFN3O2S/c1-7-11(5-8(16)6-12(7)21(17,19)20)18-13-9(14)3-2-4-10(13)15/h2-6,18H,16H2,1H3,(H2,17,19,20)
InChIKeyAFAZANXNZXJXCW-UHFFFAOYSA-N
MW374.24 g/mol
LogP2.87
Rot. Bonds3

About 5-amino-3-(2-bromo-6-fluoroanilino)-2-methylbenzenesulfonamide

5-amino-3-(2-bromo-6-fluoroanilino)-2-methylbenzenesulfonamide (PubChem CID 107596732) has the molecular formula C13H13BrFN3O2S and a molecular weight of 374.24 g/mol. Its IUPAC name is 5-amino-3-(2-bromo-6-fluoroanilino)-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-amino-3-(2-bromo-6-fluoroanilino)-2-methylbenzenesulfonamide
PubChem CID107596732
Molecular FormulaC13H13BrFN3O2S
Molecular Weight374.24 g/mol
Exact Mass372.99
IUPAC Name5-amino-3-(2-bromo-6-fluoroanilino)-2-methylbenzenesulfonamide
SMILESCc1c(Nc2c(F)cccc2Br)cc(N)cc1S(N)(=O)=O
InChIInChI=1S/C13H13BrFN3O2S/c1-7-11(5-8(16)6-12(7)21(17,19)20)18-13-9(14)3-2-4-10(13)15/h2-6,18H,16H2,1H3,(H2,17,19,20)
InChIKeyAFAZANXNZXJXCW-UHFFFAOYSA-N
XLogP2.87
TPSA98.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.24
LogP ≤ 52.87
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-2-(2-bromo-6-fluoroanilino)-N-methylbenzenesulfonamide
CID 107596756
5-amino-3-(4-fluoroanilino)-2-methylbenzenesulfonamide
CID 79896123
3-amino-5-(2-bromo-6-fluoroanilino)benzenesulfonamide
CID 107596684
5-amino-N-(2-bromo-6-fluorophenyl)-2-methylbenzenesulfonamide
CID 107596369
5-amino-3-(2-chloroanilino)-2-methylbenzenesulfonamide
CID 79896206
4-amino-2-(2-bromo-6-fluoroanilino)benzoic acid
CID 107602748
4-amino-2-(2-bromo-6-fluoroanilino)benzamide
CID 107596749
5-amino-3-(2-ethylanilino)-2-methylbenzenesulfonamide
CID 79899523
5-amino-3-[(3-fluorophenyl)methylamino]-2-methylbenzenesulfonamide
CID 79899493
1-N-(2-bromo-6-fluorophenyl)-2,6-dichlorobenzene-1,4-diamine
CID 107596742
5-amino-3-(3,4-dimethylanilino)-2-methylbenzenesulfonamide
CID 79899530
5-amino-3-(2,5-dimethylanilino)-2-methylbenzenesulfonamide
CID 79899513

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(2-bromo-6-fluoroanilino)-2-methylbenzenesulfonamide?
The IUPAC name of 5-amino-3-(2-bromo-6-fluoroanilino)-2-methylbenzenesulfonamide (CID 107596732) is 5-amino-3-(2-bromo-6-fluoroanilino)-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-amino-3-(2-bromo-6-fluoroanilino)-2-methylbenzenesulfonamide?
The canonical SMILES for 5-amino-3-(2-bromo-6-fluoroanilino)-2-methylbenzenesulfonamide is Cc1c(Nc2c(F)cccc2Br)cc(N)cc1S(N)(=O)=O.
What is the InChIKey of 5-amino-3-(2-bromo-6-fluoroanilino)-2-methylbenzenesulfonamide?
The InChIKey is AFAZANXNZXJXCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFN3O2S/c1-7-11(5-8(16)6-12(7)21(17,19)20)18-13-9(14)3-2-4-10(13)15/h2-6,18H,16H2,1H3,(H2,17,19,20).
What are the key properties of 5-amino-3-(2-bromo-6-fluoroanilino)-2-methylbenzenesulfonamide?
5-amino-3-(2-bromo-6-fluoroanilino)-2-methylbenzenesulfonamide has a molecular weight of 374.24 g/mol, XLogP of 2.87, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(2-bromo-6-fluoroanilino)-2-methylbenzenesulfonamide is sourced from PubChem (CID 107596732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).