3-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzenesulfonyl fluoride

C12H16FNO5S2 — CID 114791453

IUPAC3-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzenesulfonyl fluoride
SMILESCN(CC1CCCO1)S(=O)(=O)c1cccc(S(=O)(=O)F)c1
InChIInChI=1S/C12H16FNO5S2/c1-14(9-10-4-3-7-19-10)21(17,18)12-6-2-5-11(8-12)20(13,15)16/h2,5-6,8,10H,3-4,7,9H2,1H3
InChIKeyHVANYIUXTRJHOO-UHFFFAOYSA-N
MW337.39 g/mol
LogP1.14
Rot. Bonds5

About 3-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzenesulfonyl fluoride

3-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzenesulfonyl fluoride (PubChem CID 114791453) has the molecular formula C12H16FNO5S2 and a molecular weight of 337.39 g/mol. Its IUPAC name is 3-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzenesulfonyl fluoride.

Molecular Properties

Compound Name3-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzenesulfonyl fluoride
PubChem CID114791453
Molecular FormulaC12H16FNO5S2
Molecular Weight337.39 g/mol
Exact Mass337.05
IUPAC Name3-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzenesulfonyl fluoride
SMILESCN(CC1CCCO1)S(=O)(=O)c1cccc(S(=O)(=O)F)c1
InChIInChI=1S/C12H16FNO5S2/c1-14(9-10-4-3-7-19-10)21(17,18)12-6-2-5-11(8-12)20(13,15)16/h2,5-6,8,10H,3-4,7,9H2,1H3
InChIKeyHVANYIUXTRJHOO-UHFFFAOYSA-N
XLogP1.14
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.39
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-3-fluoro-N-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 107650249
2-chloro-N-methyl-N-(oxolan-2-ylmethyl)pyridine-4-sulfonamide
CID 61435899
4-fluoro-N-methyl-N-(oxan-2-ylmethyl)benzenesulfonamide
CID 60750571
3-fluoro-N-methyl-4-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 82846972
4-amino-3-fluoro-N-methyl-N-(oxan-2-ylmethyl)benzenesulfonamide
CID 82843648
N-methyl-2-oxo-N-(oxolan-2-ylmethyl)-1,3-dihydrobenzimidazole-5-sulfonamide
CID 110733250
N-methyl-N-(oxan-2-ylmethyl)-3-(tetrazol-1-yl)benzenesulfonamide
CID 86854844
2-iodo-5-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoic acid
CID 103962419
4-hydroxy-N-methyl-N-(oxan-2-ylmethyl)benzenesulfonamide
CID 61435824
3-amino-5-fluoro-4-methoxy-N-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 114625435
N,2,4,6-tetramethyl-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 110733201
4-cyclopentyloxy-N-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 110733234

Frequently Asked Questions

What is the IUPAC name of 3-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzenesulfonyl fluoride?
The IUPAC name of 3-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzenesulfonyl fluoride (CID 114791453) is 3-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzenesulfonyl fluoride.
What is the SMILES notation for 3-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzenesulfonyl fluoride?
The canonical SMILES for 3-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzenesulfonyl fluoride is CN(CC1CCCO1)S(=O)(=O)c1cccc(S(=O)(=O)F)c1.
What is the InChIKey of 3-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzenesulfonyl fluoride?
The InChIKey is HVANYIUXTRJHOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO5S2/c1-14(9-10-4-3-7-19-10)21(17,18)12-6-2-5-11(8-12)20(13,15)16/h2,5-6,8,10H,3-4,7,9H2,1H3.
What are the key properties of 3-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzenesulfonyl fluoride?
3-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzenesulfonyl fluoride has a molecular weight of 337.39 g/mol, XLogP of 1.14, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzenesulfonyl fluoride is sourced from PubChem (CID 114791453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).