4-bromo-2-fluoro-N-(2-hydroxyethyl)-5-methylbenzenesulfonamide

C9H11BrFNO3S — CID 137499812

IUPAC4-bromo-2-fluoro-N-(2-hydroxyethyl)-5-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCCO)c(F)cc1Br
InChIInChI=1S/C9H11BrFNO3S/c1-6-4-9(8(11)5-7(6)10)16(14,15)12-2-3-13/h4-5,12-13H,2-3H2,1H3
InChIKeyOKHHSTKKZJPGAF-UHFFFAOYSA-N
MW312.16 g/mol
LogP1.17
Rot. Bonds4

About 4-bromo-2-fluoro-N-(2-hydroxyethyl)-5-methylbenzenesulfonamide

4-bromo-2-fluoro-N-(2-hydroxyethyl)-5-methylbenzenesulfonamide (PubChem CID 137499812) has the molecular formula C9H11BrFNO3S and a molecular weight of 312.16 g/mol. Its IUPAC name is 4-bromo-2-fluoro-N-(2-hydroxyethyl)-5-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-bromo-2-fluoro-N-(2-hydroxyethyl)-5-methylbenzenesulfonamide
PubChem CID137499812
Molecular FormulaC9H11BrFNO3S
Molecular Weight312.16 g/mol
Exact Mass310.96
IUPAC Name4-bromo-2-fluoro-N-(2-hydroxyethyl)-5-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCCO)c(F)cc1Br
InChIInChI=1S/C9H11BrFNO3S/c1-6-4-9(8(11)5-7(6)10)16(14,15)12-2-3-13/h4-5,12-13H,2-3H2,1H3
InChIKeyOKHHSTKKZJPGAF-UHFFFAOYSA-N
XLogP1.17
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.16
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-2-fluoro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzenesulfonamide
CID 44602071
4-bromo-2-fluoro-N-(1-hydroxypropan-2-yl)benzenesulfonamide
CID 45479955
4-bromo-N,3-dimethylbenzenesulfonamide
CID 8468070
4-bromo-N-ethyl-3-methylbenzene-1-sulfonamide
CID 43212850
4-bromo-2-fluoro-N-[(2R)-1-hydroxypropan-2-yl]benzenesulfonamide
CID 53240186
4-fluoro-N-(2-hydroxyethyl)-3-methylbenzenesulfonamide
CID 24319583
N-allyl-4-bromo-3-methylbenzenesulfonamide
CID 43845616
4-bromo-N-[(2S)-2-hydroxypropyl]-5-methyl-2-propan-2-ylbenzenesulfonamide
CID 52370047
4-bromo-N-[(2S)-1-hydroxypropan-2-yl]-2-methylbenzenesulfonamide
CID 91660890
4-bromo-2,5-difluoro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzenesulfonamide
CID 10021275
4-bromo-2-fluoro-N-(2-hydroxyethyl)benzenesulfonamide
CID 58901741
4-bromo-3-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 60643663

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-fluoro-N-(2-hydroxyethyl)-5-methylbenzenesulfonamide?
The IUPAC name of 4-bromo-2-fluoro-N-(2-hydroxyethyl)-5-methylbenzenesulfonamide (CID 137499812) is 4-bromo-2-fluoro-N-(2-hydroxyethyl)-5-methylbenzenesulfonamide.
What is the SMILES notation for 4-bromo-2-fluoro-N-(2-hydroxyethyl)-5-methylbenzenesulfonamide?
The canonical SMILES for 4-bromo-2-fluoro-N-(2-hydroxyethyl)-5-methylbenzenesulfonamide is Cc1cc(S(=O)(=O)NCCO)c(F)cc1Br.
What is the InChIKey of 4-bromo-2-fluoro-N-(2-hydroxyethyl)-5-methylbenzenesulfonamide?
The InChIKey is OKHHSTKKZJPGAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrFNO3S/c1-6-4-9(8(11)5-7(6)10)16(14,15)12-2-3-13/h4-5,12-13H,2-3H2,1H3.
What are the key properties of 4-bromo-2-fluoro-N-(2-hydroxyethyl)-5-methylbenzenesulfonamide?
4-bromo-2-fluoro-N-(2-hydroxyethyl)-5-methylbenzenesulfonamide has a molecular weight of 312.16 g/mol, XLogP of 1.17, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-fluoro-N-(2-hydroxyethyl)-5-methylbenzenesulfonamide is sourced from PubChem (CID 137499812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).