4-fluoro-N-(4-methyl-2-oxochromen-7-yl)benzenesulfonamide

C16H12FNO4S — CID 2813127

IUPAC4-fluoro-N-(4-methyl-2-oxochromen-7-yl)benzenesulfonamide
SMILESCc1cc(=O)oc2cc(NS(=O)(=O)c3ccc(F)cc3)ccc12
InChIInChI=1S/C16H12FNO4S/c1-10-8-16(19)22-15-9-12(4-7-14(10)15)18-23(20,21)13-5-2-11(17)3-6-13/h2-9,18H,1H3
InChIKeyNZEOJVLAZMAUNF-UHFFFAOYSA-N
MW333.34 g/mol
LogP3.04
Rot. Bonds3

About 4-fluoro-N-(4-methyl-2-oxochromen-7-yl)benzenesulfonamide

4-fluoro-N-(4-methyl-2-oxochromen-7-yl)benzenesulfonamide (PubChem CID 2813127) has the molecular formula C16H12FNO4S and a molecular weight of 333.34 g/mol. Its IUPAC name is 4-fluoro-N-(4-methyl-2-oxochromen-7-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-(4-methyl-2-oxochromen-7-yl)benzenesulfonamide
PubChem CID2813127
Molecular FormulaC16H12FNO4S
Molecular Weight333.34 g/mol
Exact Mass333.05
IUPAC Name4-fluoro-N-(4-methyl-2-oxochromen-7-yl)benzenesulfonamide
SMILESCc1cc(=O)oc2cc(NS(=O)(=O)c3ccc(F)cc3)ccc12
InChIInChI=1S/C16H12FNO4S/c1-10-8-16(19)22-15-9-12(4-7-14(10)15)18-23(20,21)13-5-2-11(17)3-6-13/h2-9,18H,1H3
InChIKeyNZEOJVLAZMAUNF-UHFFFAOYSA-N
XLogP3.04
TPSA76.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-(4-methyl-2-oxochromen-7-yl)benzenesulfonamide?
The IUPAC name of 4-fluoro-N-(4-methyl-2-oxochromen-7-yl)benzenesulfonamide (CID 2813127) is 4-fluoro-N-(4-methyl-2-oxochromen-7-yl)benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-(4-methyl-2-oxochromen-7-yl)benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-(4-methyl-2-oxochromen-7-yl)benzenesulfonamide is Cc1cc(=O)oc2cc(NS(=O)(=O)c3ccc(F)cc3)ccc12.
What is the InChIKey of 4-fluoro-N-(4-methyl-2-oxochromen-7-yl)benzenesulfonamide?
The InChIKey is NZEOJVLAZMAUNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FNO4S/c1-10-8-16(19)22-15-9-12(4-7-14(10)15)18-23(20,21)13-5-2-11(17)3-6-13/h2-9,18H,1H3.
What are the key properties of 4-fluoro-N-(4-methyl-2-oxochromen-7-yl)benzenesulfonamide?
4-fluoro-N-(4-methyl-2-oxochromen-7-yl)benzenesulfonamide has a molecular weight of 333.34 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-(4-methyl-2-oxochromen-7-yl)benzenesulfonamide is sourced from PubChem (CID 2813127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).