5-fluoro-2-methoxy-N-[(3-methoxythiolan-3-yl)methyl]benzenesulfonamide

C13H18FNO4S2 — CID 90584395

IUPAC5-fluoro-2-methoxy-N-[(3-methoxythiolan-3-yl)methyl]benzenesulfonamide
SMILESCOc1ccc(F)cc1S(=O)(=O)NCC1(OC)CCSC1
InChIInChI=1S/C13H18FNO4S2/c1-18-11-4-3-10(14)7-12(11)21(16,17)15-8-13(19-2)5-6-20-9-13/h3-4,7,15H,5-6,8-9H2,1-2H3
InChIKeyVGBOHULWGFNWLA-UHFFFAOYSA-N
MW335.42 g/mol
LogP1.63
Rot. Bonds6

About 5-fluoro-2-methoxy-N-[(3-methoxythiolan-3-yl)methyl]benzenesulfonamide

5-fluoro-2-methoxy-N-[(3-methoxythiolan-3-yl)methyl]benzenesulfonamide (PubChem CID 90584395) has the molecular formula C13H18FNO4S2 and a molecular weight of 335.42 g/mol. Its IUPAC name is 5-fluoro-2-methoxy-N-[(3-methoxythiolan-3-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name5-fluoro-2-methoxy-N-[(3-methoxythiolan-3-yl)methyl]benzenesulfonamide
PubChem CID90584395
Molecular FormulaC13H18FNO4S2
Molecular Weight335.42 g/mol
Exact Mass335.07
IUPAC Name5-fluoro-2-methoxy-N-[(3-methoxythiolan-3-yl)methyl]benzenesulfonamide
SMILESCOc1ccc(F)cc1S(=O)(=O)NCC1(OC)CCSC1
InChIInChI=1S/C13H18FNO4S2/c1-18-11-4-3-10(14)7-12(11)21(16,17)15-8-13(19-2)5-6-20-9-13/h3-4,7,15H,5-6,8-9H2,1-2H3
InChIKeyVGBOHULWGFNWLA-UHFFFAOYSA-N
XLogP1.63
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.42
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-4-methoxy-N-[[(3S)-3-methoxythiolan-3-yl]methyl]benzenesulfonamide
CID 97414736
4-tert-butyl-N-[(3-methoxythiolan-3-yl)methyl]benzenesulfonamide
CID 90584402
5-ethyl-N-[[(3S)-3-methoxythiolan-3-yl]methyl]thiophene-2-sulfonamide
CID 97414702
methyl 4-[[(3S)-3-methoxythiolan-3-yl]methylsulfamoyl]benzoate
CID 97414750
5-fluoro-N-[(1-methoxycyclobutyl)methyl]-2-(methylaminomethyl)benzenesulfonamide
CID 106090970
methyl N-[4-[(3-methoxythiolan-3-yl)methylsulfamoyl]phenyl]carbamate
CID 72717990
N-[4-[[(3S)-3-methoxythiolan-3-yl]methylsulfamoyl]-3-methylphenyl]propanamide
CID 97414748
1-[(4-fluorophenyl)methyl]-3-[(3-methoxythiolan-3-yl)methyl]urea
CID 90584515
2-(4-fluorophenyl)-N-[[(3S)-3-methoxythiolan-3-yl]methyl]acetamide
CID 97414577
2-(4-methoxyphenyl)-N-[[(3S)-3-methoxythiolan-3-yl]methyl]ethanesulfonamide
CID 97414730
4-fluoro-N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]-2-methylbenzenesulfonamide
CID 146080228
4-fluoro-N-[(4-methoxy-1-methylsulfonylpiperidin-4-yl)methyl]-2-methylbenzenesulfonamide
CID 146075214

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-methoxy-N-[(3-methoxythiolan-3-yl)methyl]benzenesulfonamide?
The IUPAC name of 5-fluoro-2-methoxy-N-[(3-methoxythiolan-3-yl)methyl]benzenesulfonamide (CID 90584395) is 5-fluoro-2-methoxy-N-[(3-methoxythiolan-3-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 5-fluoro-2-methoxy-N-[(3-methoxythiolan-3-yl)methyl]benzenesulfonamide?
The canonical SMILES for 5-fluoro-2-methoxy-N-[(3-methoxythiolan-3-yl)methyl]benzenesulfonamide is COc1ccc(F)cc1S(=O)(=O)NCC1(OC)CCSC1.
What is the InChIKey of 5-fluoro-2-methoxy-N-[(3-methoxythiolan-3-yl)methyl]benzenesulfonamide?
The InChIKey is VGBOHULWGFNWLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO4S2/c1-18-11-4-3-10(14)7-12(11)21(16,17)15-8-13(19-2)5-6-20-9-13/h3-4,7,15H,5-6,8-9H2,1-2H3.
What are the key properties of 5-fluoro-2-methoxy-N-[(3-methoxythiolan-3-yl)methyl]benzenesulfonamide?
5-fluoro-2-methoxy-N-[(3-methoxythiolan-3-yl)methyl]benzenesulfonamide has a molecular weight of 335.42 g/mol, XLogP of 1.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-methoxy-N-[(3-methoxythiolan-3-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 90584395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).