3-[(3-methylsulfonylbenzoyl)amino]oxolane-3-carboxylic acid

C13H15NO6S — CID 64888224

IUPAC3-[(3-methylsulfonylbenzoyl)amino]oxolane-3-carboxylic acid
SMILESCS(=O)(=O)c1cccc(C(=O)NC2(C(=O)O)CCOC2)c1
InChIInChI=1S/C13H15NO6S/c1-21(18,19)10-4-2-3-9(7-10)11(15)14-13(12(16)17)5-6-20-8-13/h2-4,7H,5-6,8H2,1H3,(H,14,15)(H,16,17)
InChIKeyKEFNIQAYRYJIST-UHFFFAOYSA-N
MW313.33 g/mol
LogP0.06
Rot. Bonds4

About 3-[(3-methylsulfonylbenzoyl)amino]oxolane-3-carboxylic acid

3-[(3-methylsulfonylbenzoyl)amino]oxolane-3-carboxylic acid (PubChem CID 64888224) has the molecular formula C13H15NO6S and a molecular weight of 313.33 g/mol. Its IUPAC name is 3-[(3-methylsulfonylbenzoyl)amino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name3-[(3-methylsulfonylbenzoyl)amino]oxolane-3-carboxylic acid
PubChem CID64888224
Molecular FormulaC13H15NO6S
Molecular Weight313.33 g/mol
Exact Mass313.06
IUPAC Name3-[(3-methylsulfonylbenzoyl)amino]oxolane-3-carboxylic acid
SMILESCS(=O)(=O)c1cccc(C(=O)NC2(C(=O)O)CCOC2)c1
InChIInChI=1S/C13H15NO6S/c1-21(18,19)10-4-2-3-9(7-10)11(15)14-13(12(16)17)5-6-20-8-13/h2-4,7H,5-6,8H2,1H3,(H,14,15)(H,16,17)
InChIKeyKEFNIQAYRYJIST-UHFFFAOYSA-N
XLogP0.06
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3-methoxybenzoyl)amino]oxolane-3-carboxylic acid
CID 64888035
N-[4-(bromomethyl)oxan-4-yl]-3-methylsulfonylbenzamide
CID 106300829
3-[(4-fluoro-3-methylbenzoyl)amino]oxolane-3-carboxylic acid
CID 64890379
(3S)-3-[(3,5-dihydroxybenzoyl)amino]oxolane-3-carboxylic acid
CID 141279182
3-[(3,5-dibromobenzoyl)amino]oxolane-3-carboxylic acid
CID 107971497
3-[(3-methoxy-4-methylbenzoyl)amino]oxolane-3-carboxylic acid
CID 64889609
3-[[4-(dimethylamino)benzoyl]amino]oxolane-3-carboxylic acid
CID 64890394
3-[(3-bromo-4-fluorobenzoyl)amino]oxolane-3-carboxylic acid
CID 103925896
3-[(4-bromo-3-fluorobenzoyl)amino]oxolane-3-carboxylic acid
CID 64889400
3-[(3,4,5-trifluorobenzoyl)amino]oxolane-3-carboxylic acid
CID 64890377
N-hydroxy-3-methylsulfonylbenzamide
CID 24692724
N-[1-(aminomethyl)cyclopentyl]-3-methylsulfonylbenzamide
CID 63753605

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methylsulfonylbenzoyl)amino]oxolane-3-carboxylic acid?
The IUPAC name of 3-[(3-methylsulfonylbenzoyl)amino]oxolane-3-carboxylic acid (CID 64888224) is 3-[(3-methylsulfonylbenzoyl)amino]oxolane-3-carboxylic acid.
What is the SMILES notation for 3-[(3-methylsulfonylbenzoyl)amino]oxolane-3-carboxylic acid?
The canonical SMILES for 3-[(3-methylsulfonylbenzoyl)amino]oxolane-3-carboxylic acid is CS(=O)(=O)c1cccc(C(=O)NC2(C(=O)O)CCOC2)c1.
What is the InChIKey of 3-[(3-methylsulfonylbenzoyl)amino]oxolane-3-carboxylic acid?
The InChIKey is KEFNIQAYRYJIST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO6S/c1-21(18,19)10-4-2-3-9(7-10)11(15)14-13(12(16)17)5-6-20-8-13/h2-4,7H,5-6,8H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 3-[(3-methylsulfonylbenzoyl)amino]oxolane-3-carboxylic acid?
3-[(3-methylsulfonylbenzoyl)amino]oxolane-3-carboxylic acid has a molecular weight of 313.33 g/mol, XLogP of 0.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methylsulfonylbenzoyl)amino]oxolane-3-carboxylic acid is sourced from PubChem (CID 64888224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).