3-methyl-4-[(4-methylphenyl)sulfonylamino]oxolane-3-carboxylic acid

C13H17NO5S — CID 66248133

IUPAC3-methyl-4-[(4-methylphenyl)sulfonylamino]oxolane-3-carboxylic acid
SMILESCc1ccc(S(=O)(=O)NC2COCC2(C)C(=O)O)cc1
InChIInChI=1S/C13H17NO5S/c1-9-3-5-10(6-4-9)20(17,18)14-11-7-19-8-13(11,2)12(15)16/h3-6,11,14H,7-8H2,1-2H3,(H,15,16)
InChIKeyUIIBKPNUYZMPMT-UHFFFAOYSA-N
MW299.35 g/mol
LogP0.76
Rot. Bonds4

About 3-methyl-4-[(4-methylphenyl)sulfonylamino]oxolane-3-carboxylic acid

3-methyl-4-[(4-methylphenyl)sulfonylamino]oxolane-3-carboxylic acid (PubChem CID 66248133) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is 3-methyl-4-[(4-methylphenyl)sulfonylamino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-4-[(4-methylphenyl)sulfonylamino]oxolane-3-carboxylic acid
PubChem CID66248133
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC Name3-methyl-4-[(4-methylphenyl)sulfonylamino]oxolane-3-carboxylic acid
SMILESCc1ccc(S(=O)(=O)NC2COCC2(C)C(=O)O)cc1
InChIInChI=1S/C13H17NO5S/c1-9-3-5-10(6-4-9)20(17,18)14-11-7-19-8-13(11,2)12(15)16/h3-6,11,14H,7-8H2,1-2H3,(H,15,16)
InChIKeyUIIBKPNUYZMPMT-UHFFFAOYSA-N
XLogP0.76
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-4-[3-(4-methylphenyl)propanoylamino]oxolane-3-carboxylic acid
CID 66255665
4-[(2-chloro-5-fluorophenyl)sulfonylamino]-3-methyloxolane-3-carboxylic acid
CID 105399858
4-[(2-bromo-4-fluorophenyl)sulfonylamino]-3-methyloxolane-3-carboxylic acid
CID 66249503
4-acetamido-3-methyloxolane-3-carboxylic acid
CID 66256805
4-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]-3-methyloxolane-3-carboxylic acid
CID 80577391
4-[(3,5-dimethylphenyl)carbamoylamino]-3-methyloxolane-3-carboxylic acid
CID 66251119
4-methyl-N-[(1S,2S)-2-methyl-2-propanoylcyclohexyl]benzenesulfonamide
CID 134926580
4-(2-carbamoyl-5-methylanilino)-3-methyloxolane-3-carboxylic acid
CID 66250103
4-[(4-hydroxybenzoyl)amino]-3-methyloxolane-3-carboxylic acid
CID 66254723
N-[(1S,3R)-3-amino-2,2,3-trimethylcyclopentyl]-4-methylbenzenesulfonamide
CID 102363883
4-[(4-carbamoylbenzoyl)amino]-3-methyloxolane-3-carboxylic acid
CID 66256427
4-methyl-N-[(3R,4R)-1-oxaspiro[2.5]octan-4-yl]benzenesulfonamide
CID 11845877

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(4-methylphenyl)sulfonylamino]oxolane-3-carboxylic acid?
The IUPAC name of 3-methyl-4-[(4-methylphenyl)sulfonylamino]oxolane-3-carboxylic acid (CID 66248133) is 3-methyl-4-[(4-methylphenyl)sulfonylamino]oxolane-3-carboxylic acid.
What is the SMILES notation for 3-methyl-4-[(4-methylphenyl)sulfonylamino]oxolane-3-carboxylic acid?
The canonical SMILES for 3-methyl-4-[(4-methylphenyl)sulfonylamino]oxolane-3-carboxylic acid is Cc1ccc(S(=O)(=O)NC2COCC2(C)C(=O)O)cc1.
What is the InChIKey of 3-methyl-4-[(4-methylphenyl)sulfonylamino]oxolane-3-carboxylic acid?
The InChIKey is UIIBKPNUYZMPMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5S/c1-9-3-5-10(6-4-9)20(17,18)14-11-7-19-8-13(11,2)12(15)16/h3-6,11,14H,7-8H2,1-2H3,(H,15,16).
What are the key properties of 3-methyl-4-[(4-methylphenyl)sulfonylamino]oxolane-3-carboxylic acid?
3-methyl-4-[(4-methylphenyl)sulfonylamino]oxolane-3-carboxylic acid has a molecular weight of 299.35 g/mol, XLogP of 0.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(4-methylphenyl)sulfonylamino]oxolane-3-carboxylic acid is sourced from PubChem (CID 66248133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).