4-(oxan-4-ylmethoxy)-3-sulfamoylbenzoic acid

C13H17NO6S — CID 62386977

IUPAC4-(oxan-4-ylmethoxy)-3-sulfamoylbenzoic acid
SMILESNS(=O)(=O)c1cc(C(=O)O)ccc1OCC1CCOCC1
InChIInChI=1S/C13H17NO6S/c14-21(17,18)12-7-10(13(15)16)1-2-11(12)20-8-9-3-5-19-6-4-9/h1-2,7,9H,3-6,8H2,(H,15,16)(H2,14,17,18)
InChIKeyWGESHCOKMLSNOJ-UHFFFAOYSA-N
MW315.35 g/mol
LogP0.84
Rot. Bonds5

About 4-(oxan-4-ylmethoxy)-3-sulfamoylbenzoic acid

4-(oxan-4-ylmethoxy)-3-sulfamoylbenzoic acid (PubChem CID 62386977) has the molecular formula C13H17NO6S and a molecular weight of 315.35 g/mol. Its IUPAC name is 4-(oxan-4-ylmethoxy)-3-sulfamoylbenzoic acid.

Molecular Properties

Compound Name4-(oxan-4-ylmethoxy)-3-sulfamoylbenzoic acid
PubChem CID62386977
Molecular FormulaC13H17NO6S
Molecular Weight315.35 g/mol
Exact Mass315.08
IUPAC Name4-(oxan-4-ylmethoxy)-3-sulfamoylbenzoic acid
SMILESNS(=O)(=O)c1cc(C(=O)O)ccc1OCC1CCOCC1
InChIInChI=1S/C13H17NO6S/c14-21(17,18)12-7-10(13(15)16)1-2-11(12)20-8-9-3-5-19-6-4-9/h1-2,7,9H,3-6,8H2,(H,15,16)(H2,14,17,18)
InChIKeyWGESHCOKMLSNOJ-UHFFFAOYSA-N
XLogP0.84
TPSA115.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-(oxan-4-ylmethoxy)-3-sulfamoylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(cyclopropylmethoxy)-3-sulfamoylbenzoic acid
CID 43560583
4-[(5-methyloxolan-2-yl)methoxy]-3-sulfamoylbenzoic acid
CID 103135622
3-chlorosulfonyl-4-(cyclobutylmethoxy)benzoic acid
CID 65458945
5-fluoro-2-(oxolan-3-ylmethoxy)benzenesulfonamide
CID 62104424
3,4-bis(cyclopropylmethoxy)benzoic acid
CID 102594223
3-chloro-4-(oxolan-3-ylmethoxy)benzoic acid
CID 61379805
4-methyl-3-(oxolan-3-ylmethoxy)benzoic acid
CID 61379995
2-cyclopropylethyl 4-ethoxy-3-sulfamoylbenzoate
CID 106207062
4-but-2-ynoxy-3-sulfamoylbenzoic acid
CID 82921556
4-[2-(dimethylamino)-2-oxoethoxy]-3-sulfamoylbenzoic acid
CID 82921995
4-(2-methylidenebutoxy)-3-sulfamoylbenzoic acid
CID 82921849
cyclopropylmethyl 4-methoxy-3-sulfamoylbenzoate
CID 65382037

Frequently Asked Questions

What is the IUPAC name of 4-(oxan-4-ylmethoxy)-3-sulfamoylbenzoic acid?
The IUPAC name of 4-(oxan-4-ylmethoxy)-3-sulfamoylbenzoic acid (CID 62386977) is 4-(oxan-4-ylmethoxy)-3-sulfamoylbenzoic acid.
What is the SMILES notation for 4-(oxan-4-ylmethoxy)-3-sulfamoylbenzoic acid?
The canonical SMILES for 4-(oxan-4-ylmethoxy)-3-sulfamoylbenzoic acid is NS(=O)(=O)c1cc(C(=O)O)ccc1OCC1CCOCC1.
What is the InChIKey of 4-(oxan-4-ylmethoxy)-3-sulfamoylbenzoic acid?
The InChIKey is WGESHCOKMLSNOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO6S/c14-21(17,18)12-7-10(13(15)16)1-2-11(12)20-8-9-3-5-19-6-4-9/h1-2,7,9H,3-6,8H2,(H,15,16)(H2,14,17,18).
What are the key properties of 4-(oxan-4-ylmethoxy)-3-sulfamoylbenzoic acid?
4-(oxan-4-ylmethoxy)-3-sulfamoylbenzoic acid has a molecular weight of 315.35 g/mol, XLogP of 0.84, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxan-4-ylmethoxy)-3-sulfamoylbenzoic acid is sourced from PubChem (CID 62386977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).