2,4-difluoro-N-[2-methoxy-5-(4-oxo-3-phenylquinazolin-6-yl)-3-pyridinyl]benzenesulfonamide

C26H18F2N4O4S — CID 59613739

IUPAC2,4-difluoro-N-[2-methoxy-5-(4-oxo-3-phenylquinazolin-6-yl)-3-pyridinyl]benzenesulfonamide
SMILESCOc1ncc(-c2ccc3ncn(-c4ccccc4)c(=O)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C26H18F2N4O4S/c1-36-25-23(31-37(34,35)24-10-8-18(27)13-21(24)28)12-17(14-29-25)16-7-9-22-20(11-16)26(33)32(15-30-22)19-5-3-2-4-6-19/h2-15,31H,1H3
InChIKeyTZSMYZUYCXMTAV-UHFFFAOYSA-N
MW520.52 g/mol
LogP4.54
Rot. Bonds6

About 2,4-difluoro-N-[2-methoxy-5-(4-oxo-3-phenylquinazolin-6-yl)-3-pyridinyl]benzenesulfonamide

2,4-difluoro-N-[2-methoxy-5-(4-oxo-3-phenylquinazolin-6-yl)-3-pyridinyl]benzenesulfonamide (PubChem CID 59613739) has the molecular formula C26H18F2N4O4S and a molecular weight of 520.52 g/mol. Its IUPAC name is 2,4-difluoro-N-[2-methoxy-5-(4-oxo-3-phenylquinazolin-6-yl)-3-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound Name2,4-difluoro-N-[2-methoxy-5-(4-oxo-3-phenylquinazolin-6-yl)-3-pyridinyl]benzenesulfonamide
PubChem CID59613739
Molecular FormulaC26H18F2N4O4S
Molecular Weight520.52 g/mol
Exact Mass520.10
IUPAC Name2,4-difluoro-N-[2-methoxy-5-(4-oxo-3-phenylquinazolin-6-yl)-3-pyridinyl]benzenesulfonamide
SMILESCOc1ncc(-c2ccc3ncn(-c4ccccc4)c(=O)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C26H18F2N4O4S/c1-36-25-23(31-37(34,35)24-10-8-18(27)13-21(24)28)12-17(14-29-25)16-7-9-22-20(11-16)26(33)32(15-30-22)19-5-3-2-4-6-19/h2-15,31H,1H3
InChIKeyTZSMYZUYCXMTAV-UHFFFAOYSA-N
XLogP4.54
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.52
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-[2-methoxy-5-(4-oxo-3-phenylquinazolin-6-yl)-3-pyridinyl]benzenesulfonamide?
The IUPAC name of 2,4-difluoro-N-[2-methoxy-5-(4-oxo-3-phenylquinazolin-6-yl)-3-pyridinyl]benzenesulfonamide (CID 59613739) is 2,4-difluoro-N-[2-methoxy-5-(4-oxo-3-phenylquinazolin-6-yl)-3-pyridinyl]benzenesulfonamide.
What is the SMILES notation for 2,4-difluoro-N-[2-methoxy-5-(4-oxo-3-phenylquinazolin-6-yl)-3-pyridinyl]benzenesulfonamide?
The canonical SMILES for 2,4-difluoro-N-[2-methoxy-5-(4-oxo-3-phenylquinazolin-6-yl)-3-pyridinyl]benzenesulfonamide is COc1ncc(-c2ccc3ncn(-c4ccccc4)c(=O)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F.
What is the InChIKey of 2,4-difluoro-N-[2-methoxy-5-(4-oxo-3-phenylquinazolin-6-yl)-3-pyridinyl]benzenesulfonamide?
The InChIKey is TZSMYZUYCXMTAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F2N4O4S/c1-36-25-23(31-37(34,35)24-10-8-18(27)13-21(24)28)12-17(14-29-25)16-7-9-22-20(11-16)26(33)32(15-30-22)19-5-3-2-4-6-19/h2-15,31H,1H3.
What are the key properties of 2,4-difluoro-N-[2-methoxy-5-(4-oxo-3-phenylquinazolin-6-yl)-3-pyridinyl]benzenesulfonamide?
2,4-difluoro-N-[2-methoxy-5-(4-oxo-3-phenylquinazolin-6-yl)-3-pyridinyl]benzenesulfonamide has a molecular weight of 520.52 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-[2-methoxy-5-(4-oxo-3-phenylquinazolin-6-yl)-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 59613739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).