4-methyl-3-(oxolan-3-ylmethylsulfamoyl)benzoic acid

C13H17NO5S — CID 60920449

IUPAC4-methyl-3-(oxolan-3-ylmethylsulfamoyl)benzoic acid
SMILESCc1ccc(C(=O)O)cc1S(=O)(=O)NCC1CCOC1
InChIInChI=1S/C13H17NO5S/c1-9-2-3-11(13(15)16)6-12(9)20(17,18)14-7-10-4-5-19-8-10/h2-3,6,10,14H,4-5,7-8H2,1H3,(H,15,16)
InChIKeyQCNXDIGFWORUTC-UHFFFAOYSA-N
MW299.35 g/mol
LogP1.01
Rot. Bonds5

About 4-methyl-3-(oxolan-3-ylmethylsulfamoyl)benzoic acid

4-methyl-3-(oxolan-3-ylmethylsulfamoyl)benzoic acid (PubChem CID 60920449) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is 4-methyl-3-(oxolan-3-ylmethylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name4-methyl-3-(oxolan-3-ylmethylsulfamoyl)benzoic acid
PubChem CID60920449
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC Name4-methyl-3-(oxolan-3-ylmethylsulfamoyl)benzoic acid
SMILESCc1ccc(C(=O)O)cc1S(=O)(=O)NCC1CCOC1
InChIInChI=1S/C13H17NO5S/c1-9-2-3-11(13(15)16)6-12(9)20(17,18)14-7-10-4-5-19-8-10/h2-3,6,10,14H,4-5,7-8H2,1H3,(H,15,16)
InChIKeyQCNXDIGFWORUTC-UHFFFAOYSA-N
XLogP1.01
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-methyl-3-(oxolan-3-ylmethylsulfamoyl)benzoic 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-bromo-3-(oxolan-3-ylmethylsulfamoyl)benzoic acid
CID 60921127
4-methyl-3-[2-(oxan-4-yl)prop-2-enylsulfamoyl]benzoic acid
CID 166267299
5-chloro-2-methyl-3-(oxolan-3-ylmethylsulfamoyl)benzoic acid
CID 82875290
3-(dicyclopropylmethylsulfamoyl)-4-methylbenzoic acid
CID 60715494
4-[[(3S)-oxan-3-yl]methylsulfamoyl]benzoic acid
CID 51892056
5-methyl-4-(oxan-3-ylmethylsulfamoyl)furan-2-carboxylic acid
CID 62804859
3-(cyclopropylmethylsulfamoyl)-4-methoxybenzoic acid
CID 28511770
4-methyl-3-(oxolan-3-ylmethoxy)benzoic acid
CID 61379995
4-fluoro-3-(oxolan-3-ylmethylamino)benzoic acid
CID 43728204
4-methyl-3-(2,2,2-trifluoroethylsulfamoyl)benzoic acid
CID 29043972
3-(1-cyclopropylethylsulfamoyl)-4-methylbenzoic acid
CID 43401355
N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 47203502

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(oxolan-3-ylmethylsulfamoyl)benzoic acid?
The IUPAC name of 4-methyl-3-(oxolan-3-ylmethylsulfamoyl)benzoic acid (CID 60920449) is 4-methyl-3-(oxolan-3-ylmethylsulfamoyl)benzoic acid.
What is the SMILES notation for 4-methyl-3-(oxolan-3-ylmethylsulfamoyl)benzoic acid?
The canonical SMILES for 4-methyl-3-(oxolan-3-ylmethylsulfamoyl)benzoic acid is Cc1ccc(C(=O)O)cc1S(=O)(=O)NCC1CCOC1.
What is the InChIKey of 4-methyl-3-(oxolan-3-ylmethylsulfamoyl)benzoic acid?
The InChIKey is QCNXDIGFWORUTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5S/c1-9-2-3-11(13(15)16)6-12(9)20(17,18)14-7-10-4-5-19-8-10/h2-3,6,10,14H,4-5,7-8H2,1H3,(H,15,16).
What are the key properties of 4-methyl-3-(oxolan-3-ylmethylsulfamoyl)benzoic acid?
4-methyl-3-(oxolan-3-ylmethylsulfamoyl)benzoic acid has a molecular weight of 299.35 g/mol, XLogP of 1.01, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(oxolan-3-ylmethylsulfamoyl)benzoic acid is sourced from PubChem (CID 60920449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).