4-bromo-3-fluoro-N-[(4-hydroxyphenyl)methyl]-N-methylbenzenesulfonamide

C14H13BrFNO3S — CID 103834156

IUPAC4-bromo-3-fluoro-N-[(4-hydroxyphenyl)methyl]-N-methylbenzenesulfonamide
SMILESCN(Cc1ccc(O)cc1)S(=O)(=O)c1ccc(Br)c(F)c1
InChIInChI=1S/C14H13BrFNO3S/c1-17(9-10-2-4-11(18)5-3-10)21(19,20)12-6-7-13(15)14(16)8-12/h2-8,18H,9H2,1H3
InChIKeyOCAGSHXMGGEIGV-UHFFFAOYSA-N
MW374.23 g/mol
LogP3.11
Rot. Bonds4

About 4-bromo-3-fluoro-N-[(4-hydroxyphenyl)methyl]-N-methylbenzenesulfonamide

4-bromo-3-fluoro-N-[(4-hydroxyphenyl)methyl]-N-methylbenzenesulfonamide (PubChem CID 103834156) has the molecular formula C14H13BrFNO3S and a molecular weight of 374.23 g/mol. Its IUPAC name is 4-bromo-3-fluoro-N-[(4-hydroxyphenyl)methyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-bromo-3-fluoro-N-[(4-hydroxyphenyl)methyl]-N-methylbenzenesulfonamide
PubChem CID103834156
Molecular FormulaC14H13BrFNO3S
Molecular Weight374.23 g/mol
Exact Mass372.98
IUPAC Name4-bromo-3-fluoro-N-[(4-hydroxyphenyl)methyl]-N-methylbenzenesulfonamide
SMILESCN(Cc1ccc(O)cc1)S(=O)(=O)c1ccc(Br)c(F)c1
InChIInChI=1S/C14H13BrFNO3S/c1-17(9-10-2-4-11(18)5-3-10)21(19,20)12-6-7-13(15)14(16)8-12/h2-8,18H,9H2,1H3
InChIKeyOCAGSHXMGGEIGV-UHFFFAOYSA-N
XLogP3.11
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.23
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-N-[(4-bromophenyl)methyl]-3-fluoro-N-methylbenzenesulfonamide
CID 103697185
3-amino-4-fluoro-N-[(4-hydroxyphenyl)methyl]-N-methylbenzenesulfonamide
CID 61138250
4-bromo-3-fluoro-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide
CID 103833706
4-bromo-3-fluoro-N-methyl-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 103697191
4-bromo-3-fluoro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
CID 103697227
4-bromo-N-[(4-bromothiophen-2-yl)methyl]-3-fluoro-N-methylbenzenesulfonamide
CID 103697383
4-bromo-N-[(3,4-difluorophenyl)methyl]-N,3-dimethylbenzenesulfonamide
CID 24679086
4-bromo-3-fluoro-N-methyl-N-(2-methylpropyl)benzenesulfonamide
CID 103697508
4-bromo-N-[(2-chlorophenyl)methyl]-3-fluoro-N-methylbenzenesulfonamide
CID 103697187
4-bromo-3-fluoro-N-methyl-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 113242535
4-bromo-3-fluoro-N-methyl-N-[(5-methylfuran-2-yl)methyl]benzenesulfonamide
CID 103697188
N-(3-aminopropyl)-4-bromo-3-fluoro-N-methylbenzenesulfonamide
CID 103829034

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-fluoro-N-[(4-hydroxyphenyl)methyl]-N-methylbenzenesulfonamide?
The IUPAC name of 4-bromo-3-fluoro-N-[(4-hydroxyphenyl)methyl]-N-methylbenzenesulfonamide (CID 103834156) is 4-bromo-3-fluoro-N-[(4-hydroxyphenyl)methyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-bromo-3-fluoro-N-[(4-hydroxyphenyl)methyl]-N-methylbenzenesulfonamide?
The canonical SMILES for 4-bromo-3-fluoro-N-[(4-hydroxyphenyl)methyl]-N-methylbenzenesulfonamide is CN(Cc1ccc(O)cc1)S(=O)(=O)c1ccc(Br)c(F)c1.
What is the InChIKey of 4-bromo-3-fluoro-N-[(4-hydroxyphenyl)methyl]-N-methylbenzenesulfonamide?
The InChIKey is OCAGSHXMGGEIGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrFNO3S/c1-17(9-10-2-4-11(18)5-3-10)21(19,20)12-6-7-13(15)14(16)8-12/h2-8,18H,9H2,1H3.
What are the key properties of 4-bromo-3-fluoro-N-[(4-hydroxyphenyl)methyl]-N-methylbenzenesulfonamide?
4-bromo-3-fluoro-N-[(4-hydroxyphenyl)methyl]-N-methylbenzenesulfonamide has a molecular weight of 374.23 g/mol, XLogP of 3.11, 4 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-[(4-hydroxyphenyl)methyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 103834156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).