5-amino-4-bromo-2-fluoro-N-(2-methylsulfonylethyl)benzenesulfonamide

C9H12BrFN2O4S2 — CID 116529842

IUPAC5-amino-4-bromo-2-fluoro-N-(2-methylsulfonylethyl)benzenesulfonamide
SMILESCS(=O)(=O)CCNS(=O)(=O)c1cc(N)c(Br)cc1F
InChIInChI=1S/C9H12BrFN2O4S2/c1-18(14,15)3-2-13-19(16,17)9-5-8(12)6(10)4-7(9)11/h4-5,13H,2-3,12H2,1H3
InChIKeyFFULOBATMGBBJV-UHFFFAOYSA-N
MW375.24 g/mol
LogP0.49
Rot. Bonds5

About 5-amino-4-bromo-2-fluoro-N-(2-methylsulfonylethyl)benzenesulfonamide

5-amino-4-bromo-2-fluoro-N-(2-methylsulfonylethyl)benzenesulfonamide (PubChem CID 116529842) has the molecular formula C9H12BrFN2O4S2 and a molecular weight of 375.24 g/mol. Its IUPAC name is 5-amino-4-bromo-2-fluoro-N-(2-methylsulfonylethyl)benzenesulfonamide.

Molecular Properties

Compound Name5-amino-4-bromo-2-fluoro-N-(2-methylsulfonylethyl)benzenesulfonamide
PubChem CID116529842
Molecular FormulaC9H12BrFN2O4S2
Molecular Weight375.24 g/mol
Exact Mass373.94
IUPAC Name5-amino-4-bromo-2-fluoro-N-(2-methylsulfonylethyl)benzenesulfonamide
SMILESCS(=O)(=O)CCNS(=O)(=O)c1cc(N)c(Br)cc1F
InChIInChI=1S/C9H12BrFN2O4S2/c1-18(14,15)3-2-13-19(16,17)9-5-8(12)6(10)4-7(9)11/h4-5,13H,2-3,12H2,1H3
InChIKeyFFULOBATMGBBJV-UHFFFAOYSA-N
XLogP0.49
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.24
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-fluoro-N-(2-methylsulfonylethyl)benzenesulfonamide
CID 116528194
5-amino-4-bromo-2-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]benzenesulfonamide
CID 114464970
5-amino-4-bromo-2-fluoro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
CID 116530330
5-amino-4-bromo-N-(2-bromoprop-2-enyl)-2-fluorobenzenesulfonamide
CID 116530612
N-[2-[(5-amino-4-bromo-2-fluorophenyl)sulfonylamino]ethyl]cyclopropanecarboxamide
CID 116530631
5-amino-4-bromo-2-fluoro-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]benzenesulfonamide
CID 106413590
5-amino-4-bromo-2-fluoro-N-[(1-hydroxycyclopentyl)methyl]benzenesulfonamide
CID 116530422
5-amino-4-bromo-N-[(5-ethylthiophen-2-yl)methyl]-2-fluorobenzenesulfonamide
CID 106006764
2-fluoro-5-methylsulfonyl-N-(2-methylsulfonylethyl)benzenesulfonamide
CID 60918249
5-amino-2-bromo-4-fluoro-N-(4-hydroxybutyl)benzenesulfonamide
CID 106840238
5-amino-4-bromo-N-(4,6-dimethylpyrimidin-2-yl)-2-fluorobenzenesulfonamide
CID 116529549
5-amino-4-bromo-2-fluoro-N-[(2-methylpyrazol-3-yl)methyl]benzenesulfonamide
CID 116530327

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-bromo-2-fluoro-N-(2-methylsulfonylethyl)benzenesulfonamide?
The IUPAC name of 5-amino-4-bromo-2-fluoro-N-(2-methylsulfonylethyl)benzenesulfonamide (CID 116529842) is 5-amino-4-bromo-2-fluoro-N-(2-methylsulfonylethyl)benzenesulfonamide.
What is the SMILES notation for 5-amino-4-bromo-2-fluoro-N-(2-methylsulfonylethyl)benzenesulfonamide?
The canonical SMILES for 5-amino-4-bromo-2-fluoro-N-(2-methylsulfonylethyl)benzenesulfonamide is CS(=O)(=O)CCNS(=O)(=O)c1cc(N)c(Br)cc1F.
What is the InChIKey of 5-amino-4-bromo-2-fluoro-N-(2-methylsulfonylethyl)benzenesulfonamide?
The InChIKey is FFULOBATMGBBJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrFN2O4S2/c1-18(14,15)3-2-13-19(16,17)9-5-8(12)6(10)4-7(9)11/h4-5,13H,2-3,12H2,1H3.
What are the key properties of 5-amino-4-bromo-2-fluoro-N-(2-methylsulfonylethyl)benzenesulfonamide?
5-amino-4-bromo-2-fluoro-N-(2-methylsulfonylethyl)benzenesulfonamide has a molecular weight of 375.24 g/mol, XLogP of 0.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-bromo-2-fluoro-N-(2-methylsulfonylethyl)benzenesulfonamide is sourced from PubChem (CID 116529842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).