4-(2-ethylsulfonylanilino)-3-methyloxolane-3-carboxylic acid

C14H19NO5S — CID 66250693

IUPAC4-(2-ethylsulfonylanilino)-3-methyloxolane-3-carboxylic acid
SMILESCCS(=O)(=O)c1ccccc1NC1COCC1(C)C(=O)O
InChIInChI=1S/C14H19NO5S/c1-3-21(18,19)11-7-5-4-6-10(11)15-12-8-20-9-14(12,2)13(16)17/h4-7,12,15H,3,8-9H2,1-2H3,(H,16,17)
InChIKeyMUNGRQFXEJCBDL-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.38
Rot. Bonds5

About 4-(2-ethylsulfonylanilino)-3-methyloxolane-3-carboxylic acid

4-(2-ethylsulfonylanilino)-3-methyloxolane-3-carboxylic acid (PubChem CID 66250693) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is 4-(2-ethylsulfonylanilino)-3-methyloxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-(2-ethylsulfonylanilino)-3-methyloxolane-3-carboxylic acid
PubChem CID66250693
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Name4-(2-ethylsulfonylanilino)-3-methyloxolane-3-carboxylic acid
SMILESCCS(=O)(=O)c1ccccc1NC1COCC1(C)C(=O)O
InChIInChI=1S/C14H19NO5S/c1-3-21(18,19)11-7-5-4-6-10(11)15-12-8-20-9-14(12,2)13(16)17/h4-7,12,15H,3,8-9H2,1-2H3,(H,16,17)
InChIKeyMUNGRQFXEJCBDL-UHFFFAOYSA-N
XLogP1.38
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2-ethylsulfonylanilino)-3-methyloxolane-3-carboxylic acid?
The IUPAC name of 4-(2-ethylsulfonylanilino)-3-methyloxolane-3-carboxylic acid (CID 66250693) is 4-(2-ethylsulfonylanilino)-3-methyloxolane-3-carboxylic acid.
What is the SMILES notation for 4-(2-ethylsulfonylanilino)-3-methyloxolane-3-carboxylic acid?
The canonical SMILES for 4-(2-ethylsulfonylanilino)-3-methyloxolane-3-carboxylic acid is CCS(=O)(=O)c1ccccc1NC1COCC1(C)C(=O)O.
What is the InChIKey of 4-(2-ethylsulfonylanilino)-3-methyloxolane-3-carboxylic acid?
The InChIKey is MUNGRQFXEJCBDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-3-21(18,19)11-7-5-4-6-10(11)15-12-8-20-9-14(12,2)13(16)17/h4-7,12,15H,3,8-9H2,1-2H3,(H,16,17).
What are the key properties of 4-(2-ethylsulfonylanilino)-3-methyloxolane-3-carboxylic acid?
4-(2-ethylsulfonylanilino)-3-methyloxolane-3-carboxylic acid has a molecular weight of 313.38 g/mol, XLogP of 1.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethylsulfonylanilino)-3-methyloxolane-3-carboxylic acid is sourced from PubChem (CID 66250693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).