N-[1-(4-methylsulfonylphenyl)ethyl]-2-oxochromene-3-carboxamide

C19H17NO5S — CID 51247110

IUPACN-[1-(4-methylsulfonylphenyl)ethyl]-2-oxochromene-3-carboxamide
SMILESCC(NC(=O)c1cc2ccccc2oc1=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C19H17NO5S/c1-12(13-7-9-15(10-8-13)26(2,23)24)20-18(21)16-11-14-5-3-4-6-17(14)25-19(16)22/h3-12H,1-2H3,(H,20,21)
InChIKeyINJLIJHYYILACA-UHFFFAOYSA-N
MW371.41 g/mol
LogP2.69
Rot. Bonds4

About N-[1-(4-methylsulfonylphenyl)ethyl]-2-oxochromene-3-carboxamide

N-[1-(4-methylsulfonylphenyl)ethyl]-2-oxochromene-3-carboxamide (PubChem CID 51247110) has the molecular formula C19H17NO5S and a molecular weight of 371.41 g/mol. Its IUPAC name is N-[1-(4-methylsulfonylphenyl)ethyl]-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-[1-(4-methylsulfonylphenyl)ethyl]-2-oxochromene-3-carboxamide
PubChem CID51247110
Molecular FormulaC19H17NO5S
Molecular Weight371.41 g/mol
Exact Mass371.08
IUPAC NameN-[1-(4-methylsulfonylphenyl)ethyl]-2-oxochromene-3-carboxamide
SMILESCC(NC(=O)c1cc2ccccc2oc1=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C19H17NO5S/c1-12(13-7-9-15(10-8-13)26(2,23)24)20-18(21)16-11-14-5-3-4-6-17(14)25-19(16)22/h3-12H,1-2H3,(H,20,21)
InChIKeyINJLIJHYYILACA-UHFFFAOYSA-N
XLogP2.69
TPSA93.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 52.69
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

N-[1-(4-hydroxyphenyl)ethyl]-2-oxochromene-3-carboxamide
CID 4917419
N-[1-[4-(diethylsulfamoyl)phenyl]ethyl]-2-oxochromene-3-carboxamide
CID 42893558
N-[1-(4-ethylphenyl)ethyl]-2-oxochromene-3-carboxamide
CID 17326877
2-oxo-N-(1-pyridin-4-ylethyl)chromene-3-carboxamide
CID 2970214
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-oxochromene-3-carboxamide
CID 18143517
2-oxo-N-(1-pyridin-3-ylethyl)chromene-3-carboxamide
CID 18163014
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-methyl-5-methylsulfonylbenzamide
CID 51579914
3-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]-1-benzofuran-2-carboxamide
CID 51247168
2-oxo-N-(4-propan-2-ylphenyl)chromene-3-carboxamide
CID 724176
N-(1-hydroxy-3-methylbutan-2-yl)-2-oxochromene-3-carboxamide
CID 79255030
2-oxo-N-[(1R)-1-phenylpropyl]chromene-3-carboxamide
CID 40635761
N-[(1R)-1-(4-methylphenyl)propyl]-2-oxochromene-3-carboxamide
CID 9297376

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methylsulfonylphenyl)ethyl]-2-oxochromene-3-carboxamide?
The IUPAC name of N-[1-(4-methylsulfonylphenyl)ethyl]-2-oxochromene-3-carboxamide (CID 51247110) is N-[1-(4-methylsulfonylphenyl)ethyl]-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-[1-(4-methylsulfonylphenyl)ethyl]-2-oxochromene-3-carboxamide?
The canonical SMILES for N-[1-(4-methylsulfonylphenyl)ethyl]-2-oxochromene-3-carboxamide is CC(NC(=O)c1cc2ccccc2oc1=O)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of N-[1-(4-methylsulfonylphenyl)ethyl]-2-oxochromene-3-carboxamide?
The InChIKey is INJLIJHYYILACA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO5S/c1-12(13-7-9-15(10-8-13)26(2,23)24)20-18(21)16-11-14-5-3-4-6-17(14)25-19(16)22/h3-12H,1-2H3,(H,20,21).
What are the key properties of N-[1-(4-methylsulfonylphenyl)ethyl]-2-oxochromene-3-carboxamide?
N-[1-(4-methylsulfonylphenyl)ethyl]-2-oxochromene-3-carboxamide has a molecular weight of 371.41 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methylsulfonylphenyl)ethyl]-2-oxochromene-3-carboxamide is sourced from PubChem (CID 51247110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).