5-chloro-2-methyl-3-(oxolan-3-ylmethylsulfamoyl)benzoic acid

C13H16ClNO5S — CID 82875290

IUPAC5-chloro-2-methyl-3-(oxolan-3-ylmethylsulfamoyl)benzoic acid
SMILESCc1c(C(=O)O)cc(Cl)cc1S(=O)(=O)NCC1CCOC1
InChIInChI=1S/C13H16ClNO5S/c1-8-11(13(16)17)4-10(14)5-12(8)21(18,19)15-6-9-2-3-20-7-9/h4-5,9,15H,2-3,6-7H2,1H3,(H,16,17)
InChIKeyIVHGQKLGCNBJCN-UHFFFAOYSA-N
MW333.79 g/mol
LogP1.66
Rot. Bonds5

About 5-chloro-2-methyl-3-(oxolan-3-ylmethylsulfamoyl)benzoic acid

5-chloro-2-methyl-3-(oxolan-3-ylmethylsulfamoyl)benzoic acid (PubChem CID 82875290) has the molecular formula C13H16ClNO5S and a molecular weight of 333.79 g/mol. Its IUPAC name is 5-chloro-2-methyl-3-(oxolan-3-ylmethylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name5-chloro-2-methyl-3-(oxolan-3-ylmethylsulfamoyl)benzoic acid
PubChem CID82875290
Molecular FormulaC13H16ClNO5S
Molecular Weight333.79 g/mol
Exact Mass333.04
IUPAC Name5-chloro-2-methyl-3-(oxolan-3-ylmethylsulfamoyl)benzoic acid
SMILESCc1c(C(=O)O)cc(Cl)cc1S(=O)(=O)NCC1CCOC1
InChIInChI=1S/C13H16ClNO5S/c1-8-11(13(16)17)4-10(14)5-12(8)21(18,19)15-6-9-2-3-20-7-9/h4-5,9,15H,2-3,6-7H2,1H3,(H,16,17)
InChIKeyIVHGQKLGCNBJCN-UHFFFAOYSA-N
XLogP1.66
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.79
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-5-chloro-2-methyl-N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 114379143
5-chloro-2-methyl-3-[methyl-[[(3R)-oxolan-3-yl]methyl]sulfamoyl]benzoic acid
CID 100688470
4-methyl-3-(oxolan-3-ylmethylsulfamoyl)benzoic acid
CID 60920449
5-chloro-2-methyl-3-(prop-2-ynylsulfamoyl)benzoic acid
CID 82883031
5-chloro-3-(cyclobutylmethylsulfamoyl)-2-methoxybenzoic acid
CID 43510568
5-(oxolan-3-ylmethylsulfamoyl)-1H-pyrazole-4-carboxylic acid
CID 54931892
4-bromo-3-(oxolan-3-ylmethylsulfamoyl)benzoic acid
CID 60921127
5-methyl-4-(oxan-3-ylmethylsulfamoyl)furan-2-carboxylic acid
CID 62804859
5-chloro-2-methyl-3-(1-morpholin-4-ylpropan-2-ylsulfamoyl)benzoic acid
CID 136531093
5-chloro-2-fluoro-3-(oxolan-3-ylmethylcarbamoyl)benzenesulfonyl chloride
CID 65396644
5-chloro-3-(2-cyclopropylethylsulfonyl)-2-methylbenzoic acid
CID 82891153
5-amino-2-fluoro-N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 61116313

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methyl-3-(oxolan-3-ylmethylsulfamoyl)benzoic acid?
The IUPAC name of 5-chloro-2-methyl-3-(oxolan-3-ylmethylsulfamoyl)benzoic acid (CID 82875290) is 5-chloro-2-methyl-3-(oxolan-3-ylmethylsulfamoyl)benzoic acid.
What is the SMILES notation for 5-chloro-2-methyl-3-(oxolan-3-ylmethylsulfamoyl)benzoic acid?
The canonical SMILES for 5-chloro-2-methyl-3-(oxolan-3-ylmethylsulfamoyl)benzoic acid is Cc1c(C(=O)O)cc(Cl)cc1S(=O)(=O)NCC1CCOC1.
What is the InChIKey of 5-chloro-2-methyl-3-(oxolan-3-ylmethylsulfamoyl)benzoic acid?
The InChIKey is IVHGQKLGCNBJCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO5S/c1-8-11(13(16)17)4-10(14)5-12(8)21(18,19)15-6-9-2-3-20-7-9/h4-5,9,15H,2-3,6-7H2,1H3,(H,16,17).
What are the key properties of 5-chloro-2-methyl-3-(oxolan-3-ylmethylsulfamoyl)benzoic acid?
5-chloro-2-methyl-3-(oxolan-3-ylmethylsulfamoyl)benzoic acid has a molecular weight of 333.79 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methyl-3-(oxolan-3-ylmethylsulfamoyl)benzoic acid is sourced from PubChem (CID 82875290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).