2-chloro-N-[5-(2-chloro-8-fluoroquinazolin-6-yl)-3-fluoro-6-methoxy-2-pyridinyl]benzenesulfonamide

C20H12Cl2F2N4O3S — CID 138706969

IUPAC2-chloro-N-[5-(2-chloro-8-fluoroquinazolin-6-yl)-3-fluoro-6-methoxy-2-pyridinyl]benzenesulfonamide
SMILESCOc1nc(NS(=O)(=O)c2ccccc2Cl)c(F)cc1-c1cc(F)c2nc(Cl)ncc2c1
InChIInChI=1S/C20H12Cl2F2N4O3S/c1-31-19-12(10-6-11-9-25-20(22)26-17(11)14(23)7-10)8-15(24)18(27-19)28-32(29,30)16-5-3-2-4-13(16)21/h2-9H,1H3,(H,27,28)
InChIKeyWBXASQHDJXBZII-UHFFFAOYSA-N
MW497.31 g/mol
LogP5.09
Rot. Bonds5

About 2-chloro-N-[5-(2-chloro-8-fluoroquinazolin-6-yl)-3-fluoro-6-methoxy-2-pyridinyl]benzenesulfonamide

2-chloro-N-[5-(2-chloro-8-fluoroquinazolin-6-yl)-3-fluoro-6-methoxy-2-pyridinyl]benzenesulfonamide (PubChem CID 138706969) has the molecular formula C20H12Cl2F2N4O3S and a molecular weight of 497.31 g/mol. Its IUPAC name is 2-chloro-N-[5-(2-chloro-8-fluoroquinazolin-6-yl)-3-fluoro-6-methoxy-2-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[5-(2-chloro-8-fluoroquinazolin-6-yl)-3-fluoro-6-methoxy-2-pyridinyl]benzenesulfonamide
PubChem CID138706969
Molecular FormulaC20H12Cl2F2N4O3S
Molecular Weight497.31 g/mol
Exact Mass496.00
IUPAC Name2-chloro-N-[5-(2-chloro-8-fluoroquinazolin-6-yl)-3-fluoro-6-methoxy-2-pyridinyl]benzenesulfonamide
SMILESCOc1nc(NS(=O)(=O)c2ccccc2Cl)c(F)cc1-c1cc(F)c2nc(Cl)ncc2c1
InChIInChI=1S/C20H12Cl2F2N4O3S/c1-31-19-12(10-6-11-9-25-20(22)26-17(11)14(23)7-10)8-15(24)18(27-19)28-32(29,30)16-5-3-2-4-13(16)21/h2-9H,1H3,(H,27,28)
InChIKeyWBXASQHDJXBZII-UHFFFAOYSA-N
XLogP5.09
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.31
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-chloro-N-[5-(2-chloro-8-fluoroquinazolin-6-yl)-3-fluoro-6-methoxy-2-pyridinyl]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[5-(2-chloro-8-fluoroquinazolin-6-yl)-3-fluoro-6-methoxy-2-pyridinyl]benzenesulfonamide?
The IUPAC name of 2-chloro-N-[5-(2-chloro-8-fluoroquinazolin-6-yl)-3-fluoro-6-methoxy-2-pyridinyl]benzenesulfonamide (CID 138706969) is 2-chloro-N-[5-(2-chloro-8-fluoroquinazolin-6-yl)-3-fluoro-6-methoxy-2-pyridinyl]benzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[5-(2-chloro-8-fluoroquinazolin-6-yl)-3-fluoro-6-methoxy-2-pyridinyl]benzenesulfonamide?
The canonical SMILES for 2-chloro-N-[5-(2-chloro-8-fluoroquinazolin-6-yl)-3-fluoro-6-methoxy-2-pyridinyl]benzenesulfonamide is COc1nc(NS(=O)(=O)c2ccccc2Cl)c(F)cc1-c1cc(F)c2nc(Cl)ncc2c1.
What is the InChIKey of 2-chloro-N-[5-(2-chloro-8-fluoroquinazolin-6-yl)-3-fluoro-6-methoxy-2-pyridinyl]benzenesulfonamide?
The InChIKey is WBXASQHDJXBZII-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12Cl2F2N4O3S/c1-31-19-12(10-6-11-9-25-20(22)26-17(11)14(23)7-10)8-15(24)18(27-19)28-32(29,30)16-5-3-2-4-13(16)21/h2-9H,1H3,(H,27,28).
What are the key properties of 2-chloro-N-[5-(2-chloro-8-fluoroquinazolin-6-yl)-3-fluoro-6-methoxy-2-pyridinyl]benzenesulfonamide?
2-chloro-N-[5-(2-chloro-8-fluoroquinazolin-6-yl)-3-fluoro-6-methoxy-2-pyridinyl]benzenesulfonamide has a molecular weight of 497.31 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[5-(2-chloro-8-fluoroquinazolin-6-yl)-3-fluoro-6-methoxy-2-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 138706969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).