N-(4-methylsulfonylphenyl)-2-oxochromene-3-carboxamide

C17H13NO5S — CID 42618005

IUPACN-(4-methylsulfonylphenyl)-2-oxochromene-3-carboxamide
SMILESCS(=O)(=O)c1ccc(NC(=O)c2cc3ccccc3oc2=O)cc1
InChIInChI=1S/C17H13NO5S/c1-24(21,22)13-8-6-12(7-9-13)18-16(19)14-10-11-4-2-3-5-15(11)23-17(14)20/h2-10H,1H3,(H,18,19)
InChIKeyQJBHODZBXYTRMA-UHFFFAOYSA-N
MW343.36 g/mol
LogP2.45
Rot. Bonds3

About N-(4-methylsulfonylphenyl)-2-oxochromene-3-carboxamide

N-(4-methylsulfonylphenyl)-2-oxochromene-3-carboxamide (PubChem CID 42618005) has the molecular formula C17H13NO5S and a molecular weight of 343.36 g/mol. Its IUPAC name is N-(4-methylsulfonylphenyl)-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-(4-methylsulfonylphenyl)-2-oxochromene-3-carboxamide
PubChem CID42618005
Molecular FormulaC17H13NO5S
Molecular Weight343.36 g/mol
Exact Mass343.05
IUPAC NameN-(4-methylsulfonylphenyl)-2-oxochromene-3-carboxamide
SMILESCS(=O)(=O)c1ccc(NC(=O)c2cc3ccccc3oc2=O)cc1
InChIInChI=1S/C17H13NO5S/c1-24(21,22)13-8-6-12(7-9-13)18-16(19)14-10-11-4-2-3-5-15(11)23-17(14)20/h2-10H,1H3,(H,18,19)
InChIKeyQJBHODZBXYTRMA-UHFFFAOYSA-N
XLogP2.45
TPSA93.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-oxo-N-p-tolyl-2H-chromene-3-carboxamide
CID 599290
N-(4-methoxyphenyl)-2-oxo-2H-chromene-3-carboxamide
CID 745287
N-(3-Methylphenyl)-2-oxo-2H-chromene-3-carboxamide
CID 599289
N-(3,5-dimethylphenyl)-2-oxo-2H-chromene-3-carboxamide
CID 724196
N-(4-fluorophenyl)-2-oxo-2H-chromene-3-carboxamide
CID 694612
N-(3-methoxyphenyl)-2-oxo-2H-chromene-3-carboxamide
CID 724184
2-oxo-N-phenyl-2H-chromene-3-carboxamide
CID 341782
N-(4-ethylphenyl)-2-oxo-2H-chromene-3-carboxamide
CID 724200
6-methyl-2-oxo-N-phenyl-2H-chromene-3-carboxamide
CID 10423722
N-(2,4-Difluorophenyl)-2-oxo-2H-chromene-3-carboxamide
CID 599317
N-(3-fluorophenyl)-2-oxo-2H-chromene-3-carboxamide
CID 748372
2-oxo-N-(4-sulfamoylphenyl)-2H-chromene-3-carboxamide
CID 917163

Frequently Asked Questions

What is the IUPAC name of N-(4-methylsulfonylphenyl)-2-oxochromene-3-carboxamide?
The IUPAC name of N-(4-methylsulfonylphenyl)-2-oxochromene-3-carboxamide (CID 42618005) is N-(4-methylsulfonylphenyl)-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-(4-methylsulfonylphenyl)-2-oxochromene-3-carboxamide?
The canonical SMILES for N-(4-methylsulfonylphenyl)-2-oxochromene-3-carboxamide is CS(=O)(=O)c1ccc(NC(=O)c2cc3ccccc3oc2=O)cc1.
What is the InChIKey of N-(4-methylsulfonylphenyl)-2-oxochromene-3-carboxamide?
The InChIKey is QJBHODZBXYTRMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO5S/c1-24(21,22)13-8-6-12(7-9-13)18-16(19)14-10-11-4-2-3-5-15(11)23-17(14)20/h2-10H,1H3,(H,18,19).
What are the key properties of N-(4-methylsulfonylphenyl)-2-oxochromene-3-carboxamide?
N-(4-methylsulfonylphenyl)-2-oxochromene-3-carboxamide has a molecular weight of 343.36 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylsulfonylphenyl)-2-oxochromene-3-carboxamide is sourced from PubChem (CID 42618005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).