N-(3,4-dimethylphenyl)-3-(4-fluorophenyl)sulfonyl-2-oxochromene-6-carboxamide

C24H18FNO5S — CID 46255897

IUPACN-(3,4-dimethylphenyl)-3-(4-fluorophenyl)sulfonyl-2-oxochromene-6-carboxamide
SMILESCc1ccc(NC(=O)c2ccc3oc(=O)c(S(=O)(=O)c4ccc(F)cc4)cc3c2)cc1C
InChIInChI=1S/C24H18FNO5S/c1-14-3-7-19(11-15(14)2)26-23(27)16-4-10-21-17(12-16)13-22(24(28)31-21)32(29,30)20-8-5-18(25)6-9-20/h3-13H,1-2H3,(H,26,27)
InChIKeyKFTRKUKHTFNNFN-UHFFFAOYSA-N
MW451.48 g/mol
LogP4.63
Rot. Bonds4

About N-(3,4-dimethylphenyl)-3-(4-fluorophenyl)sulfonyl-2-oxochromene-6-carboxamide

N-(3,4-dimethylphenyl)-3-(4-fluorophenyl)sulfonyl-2-oxochromene-6-carboxamide (PubChem CID 46255897) has the molecular formula C24H18FNO5S and a molecular weight of 451.48 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-3-(4-fluorophenyl)sulfonyl-2-oxochromene-6-carboxamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-3-(4-fluorophenyl)sulfonyl-2-oxochromene-6-carboxamide
PubChem CID46255897
Molecular FormulaC24H18FNO5S
Molecular Weight451.48 g/mol
Exact Mass451.09
IUPAC NameN-(3,4-dimethylphenyl)-3-(4-fluorophenyl)sulfonyl-2-oxochromene-6-carboxamide
SMILESCc1ccc(NC(=O)c2ccc3oc(=O)c(S(=O)(=O)c4ccc(F)cc4)cc3c2)cc1C
InChIInChI=1S/C24H18FNO5S/c1-14-3-7-19(11-15(14)2)26-23(27)16-4-10-21-17(12-16)13-22(24(28)31-21)32(29,30)20-8-5-18(25)6-9-20/h3-13H,1-2H3,(H,26,27)
InChIKeyKFTRKUKHTFNNFN-UHFFFAOYSA-N
XLogP4.63
TPSA93.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-3-(4-fluorophenyl)sulfonyl-2-oxochromene-6-carboxamide?
The IUPAC name of N-(3,4-dimethylphenyl)-3-(4-fluorophenyl)sulfonyl-2-oxochromene-6-carboxamide (CID 46255897) is N-(3,4-dimethylphenyl)-3-(4-fluorophenyl)sulfonyl-2-oxochromene-6-carboxamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-3-(4-fluorophenyl)sulfonyl-2-oxochromene-6-carboxamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-3-(4-fluorophenyl)sulfonyl-2-oxochromene-6-carboxamide is Cc1ccc(NC(=O)c2ccc3oc(=O)c(S(=O)(=O)c4ccc(F)cc4)cc3c2)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-3-(4-fluorophenyl)sulfonyl-2-oxochromene-6-carboxamide?
The InChIKey is KFTRKUKHTFNNFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FNO5S/c1-14-3-7-19(11-15(14)2)26-23(27)16-4-10-21-17(12-16)13-22(24(28)31-21)32(29,30)20-8-5-18(25)6-9-20/h3-13H,1-2H3,(H,26,27).
What are the key properties of N-(3,4-dimethylphenyl)-3-(4-fluorophenyl)sulfonyl-2-oxochromene-6-carboxamide?
N-(3,4-dimethylphenyl)-3-(4-fluorophenyl)sulfonyl-2-oxochromene-6-carboxamide has a molecular weight of 451.48 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-3-(4-fluorophenyl)sulfonyl-2-oxochromene-6-carboxamide is sourced from PubChem (CID 46255897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).