4-[(4-cyano-2-methylphenyl)sulfonylamino]oxolane-3-carboxylic acid

C13H14N2O5S — CID 106996515

IUPAC4-[(4-cyano-2-methylphenyl)sulfonylamino]oxolane-3-carboxylic acid
SMILESCc1cc(C#N)ccc1S(=O)(=O)NC1COCC1C(=O)O
InChIInChI=1S/C13H14N2O5S/c1-8-4-9(5-14)2-3-12(8)21(18,19)15-11-7-20-6-10(11)13(16)17/h2-4,10-11,15H,6-7H2,1H3,(H,16,17)
InChIKeyBSKYEISPWNNQAU-UHFFFAOYSA-N
MW310.33 g/mol
LogP0.24
Rot. Bonds4

About 4-[(4-cyano-2-methylphenyl)sulfonylamino]oxolane-3-carboxylic acid

4-[(4-cyano-2-methylphenyl)sulfonylamino]oxolane-3-carboxylic acid (PubChem CID 106996515) has the molecular formula C13H14N2O5S and a molecular weight of 310.33 g/mol. Its IUPAC name is 4-[(4-cyano-2-methylphenyl)sulfonylamino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[(4-cyano-2-methylphenyl)sulfonylamino]oxolane-3-carboxylic acid
PubChem CID106996515
Molecular FormulaC13H14N2O5S
Molecular Weight310.33 g/mol
Exact Mass310.06
IUPAC Name4-[(4-cyano-2-methylphenyl)sulfonylamino]oxolane-3-carboxylic acid
SMILESCc1cc(C#N)ccc1S(=O)(=O)NC1COCC1C(=O)O
InChIInChI=1S/C13H14N2O5S/c1-8-4-9(5-14)2-3-12(8)21(18,19)15-11-7-20-6-10(11)13(16)17/h2-4,10-11,15H,6-7H2,1H3,(H,16,17)
InChIKeyBSKYEISPWNNQAU-UHFFFAOYSA-N
XLogP0.24
TPSA116.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-N-[(3S,4S)-4-methyl-5-oxooxolan-3-yl]benzenesulfonamide
CID 11129343
2-[(2-Cyano-3-fluorophenyl)sulfonylamino]-4-methoxybutanoic acid
CID 64130873
3-[(2-Cyano-3-fluorophenyl)sulfonylamino]oxolane-3-carboxylic acid
CID 64889632
4-[(5-Fluoro-2-methylphenyl)sulfonylamino]oxolane-3-carboxylic acid
CID 66238670
4-[(2-Fluoro-5-methylphenyl)sulfonylamino]oxolane-3-carboxylic acid
CID 66238691
4-[(3-Fluoro-4-methylphenyl)sulfonylamino]oxolane-3-carboxylic acid
CID 66239684
4-[(4-Fluoro-2-methylphenyl)sulfonylamino]oxolane-3-carboxylic acid
CID 66239691
4-[(3-Cyano-4-fluorophenyl)sulfonylamino]oxolane-3-carboxylic acid
CID 66240672
4-[(2-Cyano-3-fluorophenyl)sulfonylamino]oxolane-3-carboxylic acid
CID 66241279
4-[(4-Fluoro-2-methylphenyl)sulfonylamino]-3-methyloxolane-3-carboxylic acid
CID 66249703
4-[(5-Fluoro-2-methylphenyl)sulfonylamino]-3-methyloxolane-3-carboxylic acid
CID 66249892
4-[(3-Fluoro-4-methylphenyl)sulfonylamino]-3-methyloxolane-3-carboxylic acid
CID 66250287

Frequently Asked Questions

What is the IUPAC name of 4-[(4-cyano-2-methylphenyl)sulfonylamino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[(4-cyano-2-methylphenyl)sulfonylamino]oxolane-3-carboxylic acid (CID 106996515) is 4-[(4-cyano-2-methylphenyl)sulfonylamino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[(4-cyano-2-methylphenyl)sulfonylamino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[(4-cyano-2-methylphenyl)sulfonylamino]oxolane-3-carboxylic acid is Cc1cc(C#N)ccc1S(=O)(=O)NC1COCC1C(=O)O.
What is the InChIKey of 4-[(4-cyano-2-methylphenyl)sulfonylamino]oxolane-3-carboxylic acid?
The InChIKey is BSKYEISPWNNQAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O5S/c1-8-4-9(5-14)2-3-12(8)21(18,19)15-11-7-20-6-10(11)13(16)17/h2-4,10-11,15H,6-7H2,1H3,(H,16,17).
What are the key properties of 4-[(4-cyano-2-methylphenyl)sulfonylamino]oxolane-3-carboxylic acid?
4-[(4-cyano-2-methylphenyl)sulfonylamino]oxolane-3-carboxylic acid has a molecular weight of 310.33 g/mol, XLogP of 0.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-cyano-2-methylphenyl)sulfonylamino]oxolane-3-carboxylic acid is sourced from PubChem (CID 106996515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).