2-fluoro-N-[2-fluoro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]benzenesulfonamide

C21H15F2N3O3S — CID 16800083

IUPAC2-fluoro-N-[2-fluoro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]benzenesulfonamide
SMILESCc1nc2ccccc2c(=O)n1-c1ccc(F)c(NS(=O)(=O)c2ccccc2F)c1
InChIInChI=1S/C21H15F2N3O3S/c1-13-24-18-8-4-2-6-15(18)21(27)26(13)14-10-11-16(22)19(12-14)25-30(28,29)20-9-5-3-7-17(20)23/h2-12,25H,1H3
InChIKeySPQBSIWIDBXRRR-UHFFFAOYSA-N
MW427.43 g/mol
LogP3.77
Rot. Bonds4

About 2-fluoro-N-[2-fluoro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]benzenesulfonamide

2-fluoro-N-[2-fluoro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]benzenesulfonamide (PubChem CID 16800083) has the molecular formula C21H15F2N3O3S and a molecular weight of 427.43 g/mol. Its IUPAC name is 2-fluoro-N-[2-fluoro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2-fluoro-N-[2-fluoro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]benzenesulfonamide
PubChem CID16800083
Molecular FormulaC21H15F2N3O3S
Molecular Weight427.43 g/mol
Exact Mass427.08
IUPAC Name2-fluoro-N-[2-fluoro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]benzenesulfonamide
SMILESCc1nc2ccccc2c(=O)n1-c1ccc(F)c(NS(=O)(=O)c2ccccc2F)c1
InChIInChI=1S/C21H15F2N3O3S/c1-13-24-18-8-4-2-6-15(18)21(27)26(13)14-10-11-16(22)19(12-14)25-30(28,29)20-9-5-3-7-17(20)23/h2-12,25H,1H3
InChIKeySPQBSIWIDBXRRR-UHFFFAOYSA-N
XLogP3.77
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.43
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[2-fluoro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]benzenesulfonamide?
The IUPAC name of 2-fluoro-N-[2-fluoro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]benzenesulfonamide (CID 16800083) is 2-fluoro-N-[2-fluoro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]benzenesulfonamide.
What is the SMILES notation for 2-fluoro-N-[2-fluoro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]benzenesulfonamide?
The canonical SMILES for 2-fluoro-N-[2-fluoro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]benzenesulfonamide is Cc1nc2ccccc2c(=O)n1-c1ccc(F)c(NS(=O)(=O)c2ccccc2F)c1.
What is the InChIKey of 2-fluoro-N-[2-fluoro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]benzenesulfonamide?
The InChIKey is SPQBSIWIDBXRRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F2N3O3S/c1-13-24-18-8-4-2-6-15(18)21(27)26(13)14-10-11-16(22)19(12-14)25-30(28,29)20-9-5-3-7-17(20)23/h2-12,25H,1H3.
What are the key properties of 2-fluoro-N-[2-fluoro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]benzenesulfonamide?
2-fluoro-N-[2-fluoro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]benzenesulfonamide has a molecular weight of 427.43 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[2-fluoro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 16800083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).