2-methyl-5-(oxolan-2-ylmethylsulfamoyl)benzoic acid

C13H17NO5S — CID 43081600

IUPAC2-methyl-5-(oxolan-2-ylmethylsulfamoyl)benzoic acid
SMILESCc1ccc(S(=O)(=O)NCC2CCCO2)cc1C(=O)O
InChIInChI=1S/C13H17NO5S/c1-9-4-5-11(7-12(9)13(15)16)20(17,18)14-8-10-3-2-6-19-10/h4-5,7,10,14H,2-3,6,8H2,1H3,(H,15,16)
InChIKeyPLHFMNKPQILWIU-UHFFFAOYSA-N
MW299.35 g/mol
LogP1.15
Rot. Bonds5

About 2-methyl-5-(oxolan-2-ylmethylsulfamoyl)benzoic acid

2-methyl-5-(oxolan-2-ylmethylsulfamoyl)benzoic acid (PubChem CID 43081600) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is 2-methyl-5-(oxolan-2-ylmethylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name2-methyl-5-(oxolan-2-ylmethylsulfamoyl)benzoic acid
PubChem CID43081600
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC Name2-methyl-5-(oxolan-2-ylmethylsulfamoyl)benzoic acid
SMILESCc1ccc(S(=O)(=O)NCC2CCCO2)cc1C(=O)O
InChIInChI=1S/C13H17NO5S/c1-9-4-5-11(7-12(9)13(15)16)20(17,18)14-8-10-3-2-6-19-10/h4-5,7,10,14H,2-3,6,8H2,1H3,(H,15,16)
InChIKeyPLHFMNKPQILWIU-UHFFFAOYSA-N
XLogP1.15
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 ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-5-(oxolan-2-ylmethylsulfamoyl)benzamide
CID 2987091
N,2-dimethyl-5-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzamide
CID 7477477
2-(ethylamino)-5-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoic acid
CID 99988830
2-(ethylamino)-5-(oxolan-2-ylmethylsulfamoyl)benzoic acid
CID 133167657
2-(tert-butylamino)-5-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoic acid
CID 99985396
2-[[(2S)-butan-2-yl]amino]-5-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoic acid
CID 99985387
4-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoic acid
CID 796841
2-(3-methoxypropylamino)-5-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoic acid
CID 99985482
5-(cyclohexylmethylsulfamoyl)-2-methylbenzoic acid
CID 43238144
5-[[(2S)-oxolan-2-yl]methylsulfamoyl]-2-[[(2S)-pentan-2-yl]amino]benzoic acid
CID 99985657
2-(1-methoxypropan-2-ylamino)-5-(oxolan-2-ylmethylsulfamoyl)benzoic acid
CID 133144403
2-[[(2R)-1-methoxypropan-2-yl]amino]-5-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoic acid
CID 99985676

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(oxolan-2-ylmethylsulfamoyl)benzoic acid?
The IUPAC name of 2-methyl-5-(oxolan-2-ylmethylsulfamoyl)benzoic acid (CID 43081600) is 2-methyl-5-(oxolan-2-ylmethylsulfamoyl)benzoic acid.
What is the SMILES notation for 2-methyl-5-(oxolan-2-ylmethylsulfamoyl)benzoic acid?
The canonical SMILES for 2-methyl-5-(oxolan-2-ylmethylsulfamoyl)benzoic acid is Cc1ccc(S(=O)(=O)NCC2CCCO2)cc1C(=O)O.
What is the InChIKey of 2-methyl-5-(oxolan-2-ylmethylsulfamoyl)benzoic acid?
The InChIKey is PLHFMNKPQILWIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5S/c1-9-4-5-11(7-12(9)13(15)16)20(17,18)14-8-10-3-2-6-19-10/h4-5,7,10,14H,2-3,6,8H2,1H3,(H,15,16).
What are the key properties of 2-methyl-5-(oxolan-2-ylmethylsulfamoyl)benzoic acid?
2-methyl-5-(oxolan-2-ylmethylsulfamoyl)benzoic acid has a molecular weight of 299.35 g/mol, XLogP of 1.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(oxolan-2-ylmethylsulfamoyl)benzoic acid is sourced from PubChem (CID 43081600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).