4-bromo-3-fluoro-N-(2-hydroxycyclohexyl)-N-methylbenzenesulfonamide

C13H17BrFNO3S — CID 107650030

IUPAC4-bromo-3-fluoro-N-(2-hydroxycyclohexyl)-N-methylbenzenesulfonamide
SMILESCN(C1CCCCC1O)S(=O)(=O)c1ccc(Br)c(F)c1
InChIInChI=1S/C13H17BrFNO3S/c1-16(12-4-2-3-5-13(12)17)20(18,19)9-6-7-10(14)11(15)8-9/h6-8,12-13,17H,2-5H2,1H3
InChIKeyCLPWJDVMEWHKFC-UHFFFAOYSA-N
MW366.25 g/mol
LogP2.51
Rot. Bonds3

About 4-bromo-3-fluoro-N-(2-hydroxycyclohexyl)-N-methylbenzenesulfonamide

4-bromo-3-fluoro-N-(2-hydroxycyclohexyl)-N-methylbenzenesulfonamide (PubChem CID 107650030) has the molecular formula C13H17BrFNO3S and a molecular weight of 366.25 g/mol. Its IUPAC name is 4-bromo-3-fluoro-N-(2-hydroxycyclohexyl)-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-bromo-3-fluoro-N-(2-hydroxycyclohexyl)-N-methylbenzenesulfonamide
PubChem CID107650030
Molecular FormulaC13H17BrFNO3S
Molecular Weight366.25 g/mol
Exact Mass365.01
IUPAC Name4-bromo-3-fluoro-N-(2-hydroxycyclohexyl)-N-methylbenzenesulfonamide
SMILESCN(C1CCCCC1O)S(=O)(=O)c1ccc(Br)c(F)c1
InChIInChI=1S/C13H17BrFNO3S/c1-16(12-4-2-3-5-13(12)17)20(18,19)9-6-7-10(14)11(15)8-9/h6-8,12-13,17H,2-5H2,1H3
InChIKeyCLPWJDVMEWHKFC-UHFFFAOYSA-N
XLogP2.51
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.25
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-fluoro-N-(2-hydroxycyclohexyl)-N-methylbenzenesulfonamide?
The IUPAC name of 4-bromo-3-fluoro-N-(2-hydroxycyclohexyl)-N-methylbenzenesulfonamide (CID 107650030) is 4-bromo-3-fluoro-N-(2-hydroxycyclohexyl)-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-bromo-3-fluoro-N-(2-hydroxycyclohexyl)-N-methylbenzenesulfonamide?
The canonical SMILES for 4-bromo-3-fluoro-N-(2-hydroxycyclohexyl)-N-methylbenzenesulfonamide is CN(C1CCCCC1O)S(=O)(=O)c1ccc(Br)c(F)c1.
What is the InChIKey of 4-bromo-3-fluoro-N-(2-hydroxycyclohexyl)-N-methylbenzenesulfonamide?
The InChIKey is CLPWJDVMEWHKFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFNO3S/c1-16(12-4-2-3-5-13(12)17)20(18,19)9-6-7-10(14)11(15)8-9/h6-8,12-13,17H,2-5H2,1H3.
What are the key properties of 4-bromo-3-fluoro-N-(2-hydroxycyclohexyl)-N-methylbenzenesulfonamide?
4-bromo-3-fluoro-N-(2-hydroxycyclohexyl)-N-methylbenzenesulfonamide has a molecular weight of 366.25 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-fluoro-N-(2-hydroxycyclohexyl)-N-methylbenzenesulfonamide is sourced from PubChem (CID 107650030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).