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

C21H15F2N3O3S — CID 16799885

IUPAC2,5-difluoro-N-[4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]benzenesulfonamide
SMILESCc1nc2ccccc2c(=O)n1-c1ccc(NS(=O)(=O)c2cc(F)ccc2F)cc1
InChIInChI=1S/C21H15F2N3O3S/c1-13-24-19-5-3-2-4-17(19)21(27)26(13)16-9-7-15(8-10-16)25-30(28,29)20-12-14(22)6-11-18(20)23/h2-12,25H,1H3
InChIKeyFOTWRKIBEUOHKI-UHFFFAOYSA-N
MW427.43 g/mol
LogP3.77
Rot. Bonds4

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

2,5-difluoro-N-[4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]benzenesulfonamide (PubChem CID 16799885) has the molecular formula C21H15F2N3O3S and a molecular weight of 427.43 g/mol. Its IUPAC name is 2,5-difluoro-N-[4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2,5-difluoro-N-[4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]benzenesulfonamide
PubChem CID16799885
Molecular FormulaC21H15F2N3O3S
Molecular Weight427.43 g/mol
Exact Mass427.08
IUPAC Name2,5-difluoro-N-[4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]benzenesulfonamide
SMILESCc1nc2ccccc2c(=O)n1-c1ccc(NS(=O)(=O)c2cc(F)ccc2F)cc1
InChIInChI=1S/C21H15F2N3O3S/c1-13-24-19-5-3-2-4-17(19)21(27)26(13)16-9-7-15(8-10-16)25-30(28,29)20-12-14(22)6-11-18(20)23/h2-12,25H,1H3
InChIKeyFOTWRKIBEUOHKI-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 2,5-difluoro-N-[4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]benzenesulfonamide?
The IUPAC name of 2,5-difluoro-N-[4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]benzenesulfonamide (CID 16799885) is 2,5-difluoro-N-[4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]benzenesulfonamide.
What is the SMILES notation for 2,5-difluoro-N-[4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]benzenesulfonamide?
The canonical SMILES for 2,5-difluoro-N-[4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]benzenesulfonamide is Cc1nc2ccccc2c(=O)n1-c1ccc(NS(=O)(=O)c2cc(F)ccc2F)cc1.
What is the InChIKey of 2,5-difluoro-N-[4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]benzenesulfonamide?
The InChIKey is FOTWRKIBEUOHKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F2N3O3S/c1-13-24-19-5-3-2-4-17(19)21(27)26(13)16-9-7-15(8-10-16)25-30(28,29)20-12-14(22)6-11-18(20)23/h2-12,25H,1H3.
What are the key properties of 2,5-difluoro-N-[4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]benzenesulfonamide?
2,5-difluoro-N-[4-(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 2,5-difluoro-N-[4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 16799885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).