[4-oxo-6-(phenylcarbamoyl)pyran-3-yl] 4-methylbenzenesulfonate

C19H15NO6S — CID 101485712

IUPAC[4-oxo-6-(phenylcarbamoyl)pyran-3-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2coc(C(=O)Nc3ccccc3)cc2=O)cc1
InChIInChI=1S/C19H15NO6S/c1-13-7-9-15(10-8-13)27(23,24)26-18-12-25-17(11-16(18)21)19(22)20-14-5-3-2-4-6-14/h2-12H,1H3,(H,20,22)
InChIKeyNTRDWDUDQGFVGC-UHFFFAOYSA-N
MW385.40 g/mol
LogP2.97
Rot. Bonds5

About [4-oxo-6-(phenylcarbamoyl)pyran-3-yl] 4-methylbenzenesulfonate

[4-oxo-6-(phenylcarbamoyl)pyran-3-yl] 4-methylbenzenesulfonate (PubChem CID 101485712) has the molecular formula C19H15NO6S and a molecular weight of 385.40 g/mol. Its IUPAC name is [4-oxo-6-(phenylcarbamoyl)pyran-3-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-oxo-6-(phenylcarbamoyl)pyran-3-yl] 4-methylbenzenesulfonate
PubChem CID101485712
Molecular FormulaC19H15NO6S
Molecular Weight385.40 g/mol
Exact Mass385.06
IUPAC Name[4-oxo-6-(phenylcarbamoyl)pyran-3-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2coc(C(=O)Nc3ccccc3)cc2=O)cc1
InChIInChI=1S/C19H15NO6S/c1-13-7-9-15(10-8-13)27(23,24)26-18-12-25-17(11-16(18)21)19(22)20-14-5-3-2-4-6-14/h2-12H,1H3,(H,20,22)
InChIKeyNTRDWDUDQGFVGC-UHFFFAOYSA-N
XLogP2.97
TPSA102.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

5-[(2-fluorophenyl)methoxy]-4-oxo-N-phenylpyran-2-carboxamide
CID 86206858
2-(phenylcarbamoylamino)ethyl 4-methylbenzenesulfonate
CID 10544699
[3-[[3-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 142536597
methyl 5-[(4-methylphenyl)carbamoylamino]-2-(4-methylphenyl)sulfonyloxybenzoate
CID 168860699
[3-[[4-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 142536675
4-[(3-methylphenyl)carbamoylamino]-2-(4-methylphenyl)sulfonyloxybenzoic acid
CID 168860638
5-(2-anilino-2-oxoethoxy)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-oxopyran-2-carboxamide
CID 30864830
2,5-bis(4-methylphenyl)-3-N,4-N-diphenylfuran-3,4-dicarboxamide
CID 10576901
5-methyl-2-(4-methylphenyl)sulfonyloxybenzoic acid
CID 45478765
(2-methylphenyl) 4-acetamidobenzenesulfonate
CID 26946393
phenyl 4-[(4-methylphenyl)sulfonylcarbamoylamino]benzenesulfonate
CID 22564943
[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 142536793

Frequently Asked Questions

What is the IUPAC name of [4-oxo-6-(phenylcarbamoyl)pyran-3-yl] 4-methylbenzenesulfonate?
The IUPAC name of [4-oxo-6-(phenylcarbamoyl)pyran-3-yl] 4-methylbenzenesulfonate (CID 101485712) is [4-oxo-6-(phenylcarbamoyl)pyran-3-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-oxo-6-(phenylcarbamoyl)pyran-3-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-oxo-6-(phenylcarbamoyl)pyran-3-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2coc(C(=O)Nc3ccccc3)cc2=O)cc1.
What is the InChIKey of [4-oxo-6-(phenylcarbamoyl)pyran-3-yl] 4-methylbenzenesulfonate?
The InChIKey is NTRDWDUDQGFVGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO6S/c1-13-7-9-15(10-8-13)27(23,24)26-18-12-25-17(11-16(18)21)19(22)20-14-5-3-2-4-6-14/h2-12H,1H3,(H,20,22).
What are the key properties of [4-oxo-6-(phenylcarbamoyl)pyran-3-yl] 4-methylbenzenesulfonate?
[4-oxo-6-(phenylcarbamoyl)pyran-3-yl] 4-methylbenzenesulfonate has a molecular weight of 385.40 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-oxo-6-(phenylcarbamoyl)pyran-3-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 101485712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).