N-[4-[4-oxo-7-(2-pyridin-2-ylethynyl)chromen-3-yl]phenyl]methanesulfonamide

C23H16N2O4S — CID 71506251

IUPACN-[4-[4-oxo-7-(2-pyridin-2-ylethynyl)chromen-3-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(-c2coc3cc(C#Cc4ccccn4)ccc3c2=O)cc1
InChIInChI=1S/C23H16N2O4S/c1-30(27,28)25-19-10-7-17(8-11-19)21-15-29-22-14-16(6-12-20(22)23(21)26)5-9-18-4-2-3-13-24-18/h2-4,6-8,10-15,25H,1H3
InChIKeyCATAHMWRTYRACY-UHFFFAOYSA-N
MW416.46 g/mol
LogP3.63
Rot. Bonds3

About N-[4-[4-oxo-7-(2-pyridin-2-ylethynyl)chromen-3-yl]phenyl]methanesulfonamide

N-[4-[4-oxo-7-(2-pyridin-2-ylethynyl)chromen-3-yl]phenyl]methanesulfonamide (PubChem CID 71506251) has the molecular formula C23H16N2O4S and a molecular weight of 416.46 g/mol. Its IUPAC name is N-[4-[4-oxo-7-(2-pyridin-2-ylethynyl)chromen-3-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[4-oxo-7-(2-pyridin-2-ylethynyl)chromen-3-yl]phenyl]methanesulfonamide
PubChem CID71506251
Molecular FormulaC23H16N2O4S
Molecular Weight416.46 g/mol
Exact Mass416.08
IUPAC NameN-[4-[4-oxo-7-(2-pyridin-2-ylethynyl)chromen-3-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(-c2coc3cc(C#Cc4ccccn4)ccc3c2=O)cc1
InChIInChI=1S/C23H16N2O4S/c1-30(27,28)25-19-10-7-17(8-11-19)21-15-29-22-14-16(6-12-20(22)23(21)26)5-9-18-4-2-3-13-24-18/h2-4,6-8,10-15,25H,1H3
InChIKeyCATAHMWRTYRACY-UHFFFAOYSA-N
XLogP3.63
TPSA89.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-oxo-7-(2-pyridin-2-ylethynyl)chromen-3-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[4-oxo-7-(2-pyridin-2-ylethynyl)chromen-3-yl]phenyl]methanesulfonamide (CID 71506251) is N-[4-[4-oxo-7-(2-pyridin-2-ylethynyl)chromen-3-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[4-oxo-7-(2-pyridin-2-ylethynyl)chromen-3-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[4-oxo-7-(2-pyridin-2-ylethynyl)chromen-3-yl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(-c2coc3cc(C#Cc4ccccn4)ccc3c2=O)cc1.
What is the InChIKey of N-[4-[4-oxo-7-(2-pyridin-2-ylethynyl)chromen-3-yl]phenyl]methanesulfonamide?
The InChIKey is CATAHMWRTYRACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N2O4S/c1-30(27,28)25-19-10-7-17(8-11-19)21-15-29-22-14-16(6-12-20(22)23(21)26)5-9-18-4-2-3-13-24-18/h2-4,6-8,10-15,25H,1H3.
What are the key properties of N-[4-[4-oxo-7-(2-pyridin-2-ylethynyl)chromen-3-yl]phenyl]methanesulfonamide?
N-[4-[4-oxo-7-(2-pyridin-2-ylethynyl)chromen-3-yl]phenyl]methanesulfonamide has a molecular weight of 416.46 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-oxo-7-(2-pyridin-2-ylethynyl)chromen-3-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 71506251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).