4-amino-3-(5-bromo-4-fluoro-2-methylanilino)benzenesulfonamide

C13H13BrFN3O2S — CID 107590941

IUPAC4-amino-3-(5-bromo-4-fluoro-2-methylanilino)benzenesulfonamide
SMILESCc1cc(F)c(Br)cc1Nc1cc(S(N)(=O)=O)ccc1N
InChIInChI=1S/C13H13BrFN3O2S/c1-7-4-10(15)9(14)6-12(7)18-13-5-8(21(17,19)20)2-3-11(13)16/h2-6,18H,16H2,1H3,(H2,17,19,20)
InChIKeyKCXUQJVUMYPRNF-UHFFFAOYSA-N
MW374.24 g/mol
LogP2.87
Rot. Bonds3

About 4-amino-3-(5-bromo-4-fluoro-2-methylanilino)benzenesulfonamide

4-amino-3-(5-bromo-4-fluoro-2-methylanilino)benzenesulfonamide (PubChem CID 107590941) has the molecular formula C13H13BrFN3O2S and a molecular weight of 374.24 g/mol. Its IUPAC name is 4-amino-3-(5-bromo-4-fluoro-2-methylanilino)benzenesulfonamide.

Molecular Properties

Compound Name4-amino-3-(5-bromo-4-fluoro-2-methylanilino)benzenesulfonamide
PubChem CID107590941
Molecular FormulaC13H13BrFN3O2S
Molecular Weight374.24 g/mol
Exact Mass372.99
IUPAC Name4-amino-3-(5-bromo-4-fluoro-2-methylanilino)benzenesulfonamide
SMILESCc1cc(F)c(Br)cc1Nc1cc(S(N)(=O)=O)ccc1N
InChIInChI=1S/C13H13BrFN3O2S/c1-7-4-10(15)9(14)6-12(7)18-13-5-8(21(17,19)20)2-3-11(13)16/h2-6,18H,16H2,1H3,(H2,17,19,20)
InChIKeyKCXUQJVUMYPRNF-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

4-amino-3-(2-fluoroanilino)benzenesulfonamide
CID 82907833
4-bromo-2-N-(4-bromo-5-fluoro-2-methylphenyl)-5-fluorobenzene-1,2-diamine
CID 116736340
4-amino-3-(2,5-dibromoanilino)benzenesulfonamide
CID 82907244
tert-butyl N-[4-amino-3-(5-bromo-4-fluoro-2-methylanilino)phenyl]carbamate
CID 114199958
4-amino-3-(2-chloro-4,6-difluoroanilino)benzenesulfonamide
CID 83073033
5-amino-4-(5-bromo-4-fluoro-2-methylanilino)-2-fluorobenzoic acid
CID 107591034
2-amino-5-bromo-N-(5-bromo-4-fluoro-2-methylphenyl)benzenesulfonamide
CID 107590884
2-N-(5-bromo-4-fluoro-2-methylphenyl)-6-chloropyridine-2,3-diamine
CID 107591031
4-amino-3-(4-iodoanilino)benzenesulfonamide
CID 82907832
4-amino-3-(4-propan-2-ylanilino)benzenesulfonamide
CID 82900050
4-amino-3-(2-chloro-6-methylanilino)benzenesulfonamide
CID 82898871
4-N-(5-bromo-4-fluoro-2-methylphenyl)-2-(trifluoromethyl)benzene-1,4-diamine
CID 107590965

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(5-bromo-4-fluoro-2-methylanilino)benzenesulfonamide?
The IUPAC name of 4-amino-3-(5-bromo-4-fluoro-2-methylanilino)benzenesulfonamide (CID 107590941) is 4-amino-3-(5-bromo-4-fluoro-2-methylanilino)benzenesulfonamide.
What is the SMILES notation for 4-amino-3-(5-bromo-4-fluoro-2-methylanilino)benzenesulfonamide?
The canonical SMILES for 4-amino-3-(5-bromo-4-fluoro-2-methylanilino)benzenesulfonamide is Cc1cc(F)c(Br)cc1Nc1cc(S(N)(=O)=O)ccc1N.
What is the InChIKey of 4-amino-3-(5-bromo-4-fluoro-2-methylanilino)benzenesulfonamide?
The InChIKey is KCXUQJVUMYPRNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFN3O2S/c1-7-4-10(15)9(14)6-12(7)18-13-5-8(21(17,19)20)2-3-11(13)16/h2-6,18H,16H2,1H3,(H2,17,19,20).
What are the key properties of 4-amino-3-(5-bromo-4-fluoro-2-methylanilino)benzenesulfonamide?
4-amino-3-(5-bromo-4-fluoro-2-methylanilino)benzenesulfonamide 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 4-amino-3-(5-bromo-4-fluoro-2-methylanilino)benzenesulfonamide is sourced from PubChem (CID 107590941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).