4-bromo-N-(1,4-dioxan-2-ylmethyl)-3-fluorobenzenesulfonamide

C11H13BrFNO4S — CID 103697427

IUPAC4-bromo-N-(1,4-dioxan-2-ylmethyl)-3-fluorobenzenesulfonamide
SMILESO=S(=O)(NCC1COCCO1)c1ccc(Br)c(F)c1
InChIInChI=1S/C11H13BrFNO4S/c12-10-2-1-9(5-11(10)13)19(15,16)14-6-8-7-17-3-4-18-8/h1-2,5,8,14H,3-4,6-7H2
InChIKeyAJKDHQLHEXWJOB-UHFFFAOYSA-N
MW354.20 g/mol
LogP1.28
Rot. Bonds4

About 4-bromo-N-(1,4-dioxan-2-ylmethyl)-3-fluorobenzenesulfonamide

4-bromo-N-(1,4-dioxan-2-ylmethyl)-3-fluorobenzenesulfonamide (PubChem CID 103697427) has the molecular formula C11H13BrFNO4S and a molecular weight of 354.20 g/mol. Its IUPAC name is 4-bromo-N-(1,4-dioxan-2-ylmethyl)-3-fluorobenzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-(1,4-dioxan-2-ylmethyl)-3-fluorobenzenesulfonamide
PubChem CID103697427
Molecular FormulaC11H13BrFNO4S
Molecular Weight354.20 g/mol
Exact Mass352.97
IUPAC Name4-bromo-N-(1,4-dioxan-2-ylmethyl)-3-fluorobenzenesulfonamide
SMILESO=S(=O)(NCC1COCCO1)c1ccc(Br)c(F)c1
InChIInChI=1S/C11H13BrFNO4S/c12-10-2-1-9(5-11(10)13)19(15,16)14-6-8-7-17-3-4-18-8/h1-2,5,8,14H,3-4,6-7H2
InChIKeyAJKDHQLHEXWJOB-UHFFFAOYSA-N
XLogP1.28
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.20
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-3-fluoro-N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 103697478
3-amino-N-(1,4-dioxan-2-ylmethyl)-5-fluoro-4-methylbenzenesulfonamide
CID 116791579
3-amino-N-(1,4-dioxan-2-ylmethyl)benzenesulfonamide
CID 54907983
4-bromo-3-fluoro-N-[(4-hydroxycyclohexyl)methyl]benzenesulfonamide
CID 106126987
N-(1,4-dioxan-2-ylmethyl)-4-(propylamino)benzenesulfonamide
CID 62146549
4-amino-2-bromo-N-(1,4-dioxan-2-ylmethyl)benzenesulfonamide
CID 54908255
4-cyclohexyl-N-[[(2S)-1,4-dioxan-2-yl]methyl]benzenesulfonamide
CID 94606731
3-amino-N-(1,4-dioxan-2-ylmethyl)-2,4-difluorobenzenesulfonamide
CID 107343258
4-(1,4-dioxan-2-ylmethylsulfamoyl)-3-fluorobenzoic acid
CID 79177670
N-(1,4-dioxan-2-ylmethyl)-3-(ethylaminomethyl)benzenesulfonamide
CID 106016635
4-fluoro-N-[[(2S)-oxiran-2-yl]methyl]benzenesulfonamide
CID 97180789
4-bromo-3-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]benzenesulfonamide
CID 103834264

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(1,4-dioxan-2-ylmethyl)-3-fluorobenzenesulfonamide?
The IUPAC name of 4-bromo-N-(1,4-dioxan-2-ylmethyl)-3-fluorobenzenesulfonamide (CID 103697427) is 4-bromo-N-(1,4-dioxan-2-ylmethyl)-3-fluorobenzenesulfonamide.
What is the SMILES notation for 4-bromo-N-(1,4-dioxan-2-ylmethyl)-3-fluorobenzenesulfonamide?
The canonical SMILES for 4-bromo-N-(1,4-dioxan-2-ylmethyl)-3-fluorobenzenesulfonamide is O=S(=O)(NCC1COCCO1)c1ccc(Br)c(F)c1.
What is the InChIKey of 4-bromo-N-(1,4-dioxan-2-ylmethyl)-3-fluorobenzenesulfonamide?
The InChIKey is AJKDHQLHEXWJOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrFNO4S/c12-10-2-1-9(5-11(10)13)19(15,16)14-6-8-7-17-3-4-18-8/h1-2,5,8,14H,3-4,6-7H2.
What are the key properties of 4-bromo-N-(1,4-dioxan-2-ylmethyl)-3-fluorobenzenesulfonamide?
4-bromo-N-(1,4-dioxan-2-ylmethyl)-3-fluorobenzenesulfonamide has a molecular weight of 354.20 g/mol, XLogP of 1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(1,4-dioxan-2-ylmethyl)-3-fluorobenzenesulfonamide is sourced from PubChem (CID 103697427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).