3-(hydroxymethyl)-4-methoxy-N-methyl-N-(oxolan-3-yl)benzenesulfonamide

C13H19NO5S — CID 82744468

IUPAC3-(hydroxymethyl)-4-methoxy-N-methyl-N-(oxolan-3-yl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(C)C2CCOC2)cc1CO
InChIInChI=1S/C13H19NO5S/c1-14(11-5-6-19-9-11)20(16,17)12-3-4-13(18-2)10(7-12)8-15/h3-4,7,11,15H,5-6,8-9H2,1-2H3
InChIKeyGBNHAUNKQLHHEY-UHFFFAOYSA-N
MW301.36 g/mol
LogP0.60
Rot. Bonds5

About 3-(hydroxymethyl)-4-methoxy-N-methyl-N-(oxolan-3-yl)benzenesulfonamide

3-(hydroxymethyl)-4-methoxy-N-methyl-N-(oxolan-3-yl)benzenesulfonamide (PubChem CID 82744468) has the molecular formula C13H19NO5S and a molecular weight of 301.36 g/mol. Its IUPAC name is 3-(hydroxymethyl)-4-methoxy-N-methyl-N-(oxolan-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-(hydroxymethyl)-4-methoxy-N-methyl-N-(oxolan-3-yl)benzenesulfonamide
PubChem CID82744468
Molecular FormulaC13H19NO5S
Molecular Weight301.36 g/mol
Exact Mass301.10
IUPAC Name3-(hydroxymethyl)-4-methoxy-N-methyl-N-(oxolan-3-yl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(C)C2CCOC2)cc1CO
InChIInChI=1S/C13H19NO5S/c1-14(11-5-6-19-9-11)20(16,17)12-3-4-13(18-2)10(7-12)8-15/h3-4,7,11,15H,5-6,8-9H2,1-2H3
InChIKeyGBNHAUNKQLHHEY-UHFFFAOYSA-N
XLogP0.60
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(hydroxymethyl)-N-methyl-N-(oxolan-3-yl)benzenesulfonamide
CID 82745836
3-amino-4-methoxy-N-methyl-N-(oxan-4-yl)benzenesulfonamide
CID 43610677
5-bromo-2-methoxy-N-methyl-N-(oxolan-3-yl)benzenesulfonamide
CID 78947897
4-(1-hydroxyethyl)-N-methyl-N-(oxolan-3-yl)benzenesulfonamide
CID 82748017
5-(chloromethyl)-2-methoxy-N-methyl-N-(oxolan-3-yl)benzenesulfonamide
CID 82744947
3-chloro-4-(hydroxymethyl)-N-methyl-N-(oxan-4-yl)benzenesulfonamide
CID 107090640
4-bromo-N,3-dimethyl-N-(oxolan-3-yl)benzenesulfonamide
CID 78947881
4-amino-N-methyl-N-(oxolan-3-yl)benzenesulfonamide
CID 82741535
4-[methyl(oxolan-3-yl)sulfamoyl]-2-(trifluoromethyl)benzoic acid
CID 138001320
2-amino-N-methyl-N-(oxolan-3-yl)pyridine-4-sulfonamide
CID 82743975
3-[4-[methyl(oxolan-3-yl)sulfamoyl]phenyl]propanoic acid
CID 82732341
3-fluoro-N-methyl-4-nitro-N-(oxolan-3-yl)benzenesulfonamide
CID 82854734

Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-4-methoxy-N-methyl-N-(oxolan-3-yl)benzenesulfonamide?
The IUPAC name of 3-(hydroxymethyl)-4-methoxy-N-methyl-N-(oxolan-3-yl)benzenesulfonamide (CID 82744468) is 3-(hydroxymethyl)-4-methoxy-N-methyl-N-(oxolan-3-yl)benzenesulfonamide.
What is the SMILES notation for 3-(hydroxymethyl)-4-methoxy-N-methyl-N-(oxolan-3-yl)benzenesulfonamide?
The canonical SMILES for 3-(hydroxymethyl)-4-methoxy-N-methyl-N-(oxolan-3-yl)benzenesulfonamide is COc1ccc(S(=O)(=O)N(C)C2CCOC2)cc1CO.
What is the InChIKey of 3-(hydroxymethyl)-4-methoxy-N-methyl-N-(oxolan-3-yl)benzenesulfonamide?
The InChIKey is GBNHAUNKQLHHEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5S/c1-14(11-5-6-19-9-11)20(16,17)12-3-4-13(18-2)10(7-12)8-15/h3-4,7,11,15H,5-6,8-9H2,1-2H3.
What are the key properties of 3-(hydroxymethyl)-4-methoxy-N-methyl-N-(oxolan-3-yl)benzenesulfonamide?
3-(hydroxymethyl)-4-methoxy-N-methyl-N-(oxolan-3-yl)benzenesulfonamide has a molecular weight of 301.36 g/mol, XLogP of 0.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-4-methoxy-N-methyl-N-(oxolan-3-yl)benzenesulfonamide is sourced from PubChem (CID 82744468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).