N-[(4-fluorophenyl)methyl]-3-(4-fluorophenyl)sulfonyl-2-oxochromene-6-carboxamide

C23H15F2NO5S — CID 20864496

IUPACN-[(4-fluorophenyl)methyl]-3-(4-fluorophenyl)sulfonyl-2-oxochromene-6-carboxamide
SMILESO=C(NCc1ccc(F)cc1)c1ccc2oc(=O)c(S(=O)(=O)c3ccc(F)cc3)cc2c1
InChIInChI=1S/C23H15F2NO5S/c24-17-4-1-14(2-5-17)13-26-22(27)15-3-10-20-16(11-15)12-21(23(28)31-20)32(29,30)19-8-6-18(25)7-9-19/h1-12H,13H2,(H,26,27)
InChIKeyBDFCEMCELAKTTK-UHFFFAOYSA-N
MW455.44 g/mol
LogP3.83
Rot. Bonds5

About N-[(4-fluorophenyl)methyl]-3-(4-fluorophenyl)sulfonyl-2-oxochromene-6-carboxamide

N-[(4-fluorophenyl)methyl]-3-(4-fluorophenyl)sulfonyl-2-oxochromene-6-carboxamide (PubChem CID 20864496) has the molecular formula C23H15F2NO5S and a molecular weight of 455.44 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-3-(4-fluorophenyl)sulfonyl-2-oxochromene-6-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-3-(4-fluorophenyl)sulfonyl-2-oxochromene-6-carboxamide
PubChem CID20864496
Molecular FormulaC23H15F2NO5S
Molecular Weight455.44 g/mol
Exact Mass455.06
IUPAC NameN-[(4-fluorophenyl)methyl]-3-(4-fluorophenyl)sulfonyl-2-oxochromene-6-carboxamide
SMILESO=C(NCc1ccc(F)cc1)c1ccc2oc(=O)c(S(=O)(=O)c3ccc(F)cc3)cc2c1
InChIInChI=1S/C23H15F2NO5S/c24-17-4-1-14(2-5-17)13-26-22(27)15-3-10-20-16(11-15)12-21(23(28)31-20)32(29,30)19-8-6-18(25)7-9-19/h1-12H,13H2,(H,26,27)
InChIKeyBDFCEMCELAKTTK-UHFFFAOYSA-N
XLogP3.83
TPSA93.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.44
LogP ≤ 53.83
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

6-bromo-N-[(4-fluorophenyl)methyl]-2-oxochromene-3-carboxamide
CID 2484379
4-fluoro-N-[(4-sulfamoylphenyl)methyl]benzamide
CID 759573
4-(cyclopropylsulfamoyl)-N-[(4-fluorophenyl)methyl]benzamide
CID 17496581
3,4-difluoro-N-[(4-fluorophenyl)methyl]benzamide
CID 28558368
2-oxo-N-[(4-sulfamoylphenyl)methyl]-3H-1,3-benzoxazole-5-carboxamide
CID 110766627
N-(1,3-benzodioxol-5-ylmethyl)-4-[[(4-fluorophenyl)sulfonylamino]methyl]benzamide
CID 3311691
N-[(4-chlorophenyl)methyl]-4-[[(4-fluorophenyl)sulfonylamino]methyl]benzamide
CID 5073710
N-[[4-(2-ethyl-5-fluorophenyl)sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
CID 138593064
N-[(4-fluorophenyl)methyl]-4-[[(4-methoxyphenyl)sulfonylamino]methyl]benzamide
CID 3311699
4-[(4-fluorophenyl)sulfamoyl]-N-[(4-methylphenyl)methyl]benzamide
CID 26850932
3-amino-4-fluoro-N-[(4-fluorophenyl)methyl]benzamide
CID 43436899
3,4-difluoro-N-[(4-methylsulfonylphenyl)methyl]benzamide
CID 110784508

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-3-(4-fluorophenyl)sulfonyl-2-oxochromene-6-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-3-(4-fluorophenyl)sulfonyl-2-oxochromene-6-carboxamide (CID 20864496) is N-[(4-fluorophenyl)methyl]-3-(4-fluorophenyl)sulfonyl-2-oxochromene-6-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-3-(4-fluorophenyl)sulfonyl-2-oxochromene-6-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-3-(4-fluorophenyl)sulfonyl-2-oxochromene-6-carboxamide is O=C(NCc1ccc(F)cc1)c1ccc2oc(=O)c(S(=O)(=O)c3ccc(F)cc3)cc2c1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-3-(4-fluorophenyl)sulfonyl-2-oxochromene-6-carboxamide?
The InChIKey is BDFCEMCELAKTTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F2NO5S/c24-17-4-1-14(2-5-17)13-26-22(27)15-3-10-20-16(11-15)12-21(23(28)31-20)32(29,30)19-8-6-18(25)7-9-19/h1-12H,13H2,(H,26,27).
What are the key properties of N-[(4-fluorophenyl)methyl]-3-(4-fluorophenyl)sulfonyl-2-oxochromene-6-carboxamide?
N-[(4-fluorophenyl)methyl]-3-(4-fluorophenyl)sulfonyl-2-oxochromene-6-carboxamide has a molecular weight of 455.44 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-3-(4-fluorophenyl)sulfonyl-2-oxochromene-6-carboxamide is sourced from PubChem (CID 20864496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).