N-[2-(1,3-dioxan-2-yl)ethyl]-4-fluoro-2-methylbenzenesulfonamide

C13H18FNO4S — CID 110370153

IUPACN-[2-(1,3-dioxan-2-yl)ethyl]-4-fluoro-2-methylbenzenesulfonamide
SMILESCc1cc(F)ccc1S(=O)(=O)NCCC1OCCCO1
InChIInChI=1S/C13H18FNO4S/c1-10-9-11(14)3-4-12(10)20(16,17)15-6-5-13-18-7-2-8-19-13/h3-4,9,13,15H,2,5-8H2,1H3
InChIKeyJQPMZZQZQGGBQD-UHFFFAOYSA-N
MW303.35 g/mol
LogP1.57
Rot. Bonds5

About N-[2-(1,3-dioxan-2-yl)ethyl]-4-fluoro-2-methylbenzenesulfonamide

N-[2-(1,3-dioxan-2-yl)ethyl]-4-fluoro-2-methylbenzenesulfonamide (PubChem CID 110370153) has the molecular formula C13H18FNO4S and a molecular weight of 303.35 g/mol. Its IUPAC name is N-[2-(1,3-dioxan-2-yl)ethyl]-4-fluoro-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(1,3-dioxan-2-yl)ethyl]-4-fluoro-2-methylbenzenesulfonamide
PubChem CID110370153
Molecular FormulaC13H18FNO4S
Molecular Weight303.35 g/mol
Exact Mass303.09
IUPAC NameN-[2-(1,3-dioxan-2-yl)ethyl]-4-fluoro-2-methylbenzenesulfonamide
SMILESCc1cc(F)ccc1S(=O)(=O)NCCC1OCCCO1
InChIInChI=1S/C13H18FNO4S/c1-10-9-11(14)3-4-12(10)20(16,17)15-6-5-13-18-7-2-8-19-13/h3-4,9,13,15H,2,5-8H2,1H3
InChIKeyJQPMZZQZQGGBQD-UHFFFAOYSA-N
XLogP1.57
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.35
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-2-methyl-N-[2-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)ethyl]benzenesulfonamide
CID 110716981
N-[2-(1,1-dioxothiolan-3-yl)ethyl]-4-fluoro-2-methylbenzenesulfonamide
CID 110723011
4-amino-2-methyl-N-[2-(oxolan-2-yl)ethyl]benzenesulfonamide
CID 61127442
4-fluoro-2-methyl-N-[2-(propylamino)ethyl]benzenesulfonamide
CID 62663350
4-fluoro-N-(4-iodobutyl)-2-methylbenzenesulfonamide
CID 106846623
N-(2-tert-butylsulfanylethyl)-4-fluoro-2-methylbenzenesulfonamide
CID 95177267
N-(6-chlorohexyl)-4-fluoro-2-methylbenzenesulfonamide
CID 114008823
N-[2-(1,3-dioxan-2-yl)ethyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 110370149
4-fluoro-N-[2-(2-hydroxypropylamino)ethyl]-2-methylbenzenesulfonamide
CID 104593925
N-[2-[(4-fluoro-2-methylphenyl)sulfonylamino]ethyl]-N-(2-morpholin-4-ylethyl)acetamide
CID 113053722
4-fluoro-2-methyl-N-[2-(3-methylmorpholin-4-yl)sulfonylethyl]benzenesulfonamide
CID 110345672
N-[[2-(bromomethyl)cyclohexyl]methyl]-4-fluoro-2-methylbenzenesulfonamide
CID 114295478

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-dioxan-2-yl)ethyl]-4-fluoro-2-methylbenzenesulfonamide?
The IUPAC name of N-[2-(1,3-dioxan-2-yl)ethyl]-4-fluoro-2-methylbenzenesulfonamide (CID 110370153) is N-[2-(1,3-dioxan-2-yl)ethyl]-4-fluoro-2-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-(1,3-dioxan-2-yl)ethyl]-4-fluoro-2-methylbenzenesulfonamide?
The canonical SMILES for N-[2-(1,3-dioxan-2-yl)ethyl]-4-fluoro-2-methylbenzenesulfonamide is Cc1cc(F)ccc1S(=O)(=O)NCCC1OCCCO1.
What is the InChIKey of N-[2-(1,3-dioxan-2-yl)ethyl]-4-fluoro-2-methylbenzenesulfonamide?
The InChIKey is JQPMZZQZQGGBQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO4S/c1-10-9-11(14)3-4-12(10)20(16,17)15-6-5-13-18-7-2-8-19-13/h3-4,9,13,15H,2,5-8H2,1H3.
What are the key properties of N-[2-(1,3-dioxan-2-yl)ethyl]-4-fluoro-2-methylbenzenesulfonamide?
N-[2-(1,3-dioxan-2-yl)ethyl]-4-fluoro-2-methylbenzenesulfonamide has a molecular weight of 303.35 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-dioxan-2-yl)ethyl]-4-fluoro-2-methylbenzenesulfonamide is sourced from PubChem (CID 110370153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).