4-bromo-3-fluoro-N-(2-hydroxy-3-methoxypropyl)-N-methylbenzenesulfonamide

C11H15BrFNO4S — CID 103880498

IUPAC4-bromo-3-fluoro-N-(2-hydroxy-3-methoxypropyl)-N-methylbenzenesulfonamide
SMILESCOCC(O)CN(C)S(=O)(=O)c1ccc(Br)c(F)c1
InChIInChI=1S/C11H15BrFNO4S/c1-14(6-8(15)7-18-2)19(16,17)9-3-4-10(12)11(13)5-9/h3-5,8,15H,6-7H2,1-2H3
InChIKeyCVVYHXLIBYVXFM-UHFFFAOYSA-N
MW356.21 g/mol
LogP1.22
Rot. Bonds6

About 4-bromo-3-fluoro-N-(2-hydroxy-3-methoxypropyl)-N-methylbenzenesulfonamide

4-bromo-3-fluoro-N-(2-hydroxy-3-methoxypropyl)-N-methylbenzenesulfonamide (PubChem CID 103880498) has the molecular formula C11H15BrFNO4S and a molecular weight of 356.21 g/mol. Its IUPAC name is 4-bromo-3-fluoro-N-(2-hydroxy-3-methoxypropyl)-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-bromo-3-fluoro-N-(2-hydroxy-3-methoxypropyl)-N-methylbenzenesulfonamide
PubChem CID103880498
Molecular FormulaC11H15BrFNO4S
Molecular Weight356.21 g/mol
Exact Mass354.99
IUPAC Name4-bromo-3-fluoro-N-(2-hydroxy-3-methoxypropyl)-N-methylbenzenesulfonamide
SMILESCOCC(O)CN(C)S(=O)(=O)c1ccc(Br)c(F)c1
InChIInChI=1S/C11H15BrFNO4S/c1-14(6-8(15)7-18-2)19(16,17)9-3-4-10(12)11(13)5-9/h3-5,8,15H,6-7H2,1-2H3
InChIKeyCVVYHXLIBYVXFM-UHFFFAOYSA-N
XLogP1.22
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.21
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-3-fluoro-N-methyl-N-(2-methylpropyl)benzenesulfonamide
CID 103697508
3-fluoro-N-(2-hydroxy-3-methoxypropyl)-N-methylbenzenesulfonamide
CID 54941944
2,4-difluoro-N-(2-hydroxy-3-methoxypropyl)-N-methylbenzenesulfonamide
CID 54999282
3-fluoro-N-(2-hydroxy-3-methoxypropyl)-N-methyl-4-pyrazol-1-ylbenzenesulfonamide
CID 71907947
N-(2-hydroxy-3-methoxypropyl)-3-methoxy-N-methylbenzenesulfonamide
CID 81258385
4-bromo-3-fluoro-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide
CID 103833706
5-amino-2,3-difluoro-N-(2-hydroxy-3-methoxypropyl)-N-methylbenzenesulfonamide
CID 65020928
4-bromo-3-fluoro-N-[(4-hydroxyphenyl)methyl]-N-methylbenzenesulfonamide
CID 103834156
6-amino-N-(2-hydroxy-3-methoxypropyl)-N-methylpyridine-3-sulfonamide
CID 62153514
N-(3-aminopropyl)-4-bromo-3-fluoro-N-methylbenzenesulfonamide
CID 103829034
4-bromo-N-[1-(dimethylamino)propan-2-yl]-N-ethyl-3-fluorobenzenesulfonamide
CID 103270437
N-(2-hydroxy-3-methoxypropyl)-N,1-dimethylpyrrole-3-sulfonamide
CID 54999137

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-fluoro-N-(2-hydroxy-3-methoxypropyl)-N-methylbenzenesulfonamide?
The IUPAC name of 4-bromo-3-fluoro-N-(2-hydroxy-3-methoxypropyl)-N-methylbenzenesulfonamide (CID 103880498) is 4-bromo-3-fluoro-N-(2-hydroxy-3-methoxypropyl)-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-bromo-3-fluoro-N-(2-hydroxy-3-methoxypropyl)-N-methylbenzenesulfonamide?
The canonical SMILES for 4-bromo-3-fluoro-N-(2-hydroxy-3-methoxypropyl)-N-methylbenzenesulfonamide is COCC(O)CN(C)S(=O)(=O)c1ccc(Br)c(F)c1.
What is the InChIKey of 4-bromo-3-fluoro-N-(2-hydroxy-3-methoxypropyl)-N-methylbenzenesulfonamide?
The InChIKey is CVVYHXLIBYVXFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrFNO4S/c1-14(6-8(15)7-18-2)19(16,17)9-3-4-10(12)11(13)5-9/h3-5,8,15H,6-7H2,1-2H3.
What are the key properties of 4-bromo-3-fluoro-N-(2-hydroxy-3-methoxypropyl)-N-methylbenzenesulfonamide?
4-bromo-3-fluoro-N-(2-hydroxy-3-methoxypropyl)-N-methylbenzenesulfonamide has a molecular weight of 356.21 g/mol, XLogP of 1.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-fluoro-N-(2-hydroxy-3-methoxypropyl)-N-methylbenzenesulfonamide is sourced from PubChem (CID 103880498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).