2-chloro-N-[5-(8-ethyl-2-fluoroquinazolin-6-yl)-6-methoxypyrazin-2-yl]benzenesulfonamide

C21H17ClFN5O3S — CID 138676747

IUPAC2-chloro-N-[5-(8-ethyl-2-fluoroquinazolin-6-yl)-6-methoxypyrazin-2-yl]benzenesulfonamide
SMILESCCc1cc(-c2ncc(NS(=O)(=O)c3ccccc3Cl)nc2OC)cc2cnc(F)nc12
InChIInChI=1S/C21H17ClFN5O3S/c1-3-12-8-13(9-14-10-25-21(23)27-18(12)14)19-20(31-2)26-17(11-24-19)28-32(29,30)16-7-5-4-6-15(16)22/h4-11H,3H2,1-2H3,(H,26,28)
InChIKeyQMXJGPDPIPOFAW-UHFFFAOYSA-N
MW473.92 g/mol
LogP4.25
Rot. Bonds6

About 2-chloro-N-[5-(8-ethyl-2-fluoroquinazolin-6-yl)-6-methoxypyrazin-2-yl]benzenesulfonamide

2-chloro-N-[5-(8-ethyl-2-fluoroquinazolin-6-yl)-6-methoxypyrazin-2-yl]benzenesulfonamide (PubChem CID 138676747) has the molecular formula C21H17ClFN5O3S and a molecular weight of 473.92 g/mol. Its IUPAC name is 2-chloro-N-[5-(8-ethyl-2-fluoroquinazolin-6-yl)-6-methoxypyrazin-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[5-(8-ethyl-2-fluoroquinazolin-6-yl)-6-methoxypyrazin-2-yl]benzenesulfonamide
PubChem CID138676747
Molecular FormulaC21H17ClFN5O3S
Molecular Weight473.92 g/mol
Exact Mass473.07
IUPAC Name2-chloro-N-[5-(8-ethyl-2-fluoroquinazolin-6-yl)-6-methoxypyrazin-2-yl]benzenesulfonamide
SMILESCCc1cc(-c2ncc(NS(=O)(=O)c3ccccc3Cl)nc2OC)cc2cnc(F)nc12
InChIInChI=1S/C21H17ClFN5O3S/c1-3-12-8-13(9-14-10-25-21(23)27-18(12)14)19-20(31-2)26-17(11-24-19)28-32(29,30)16-7-5-4-6-15(16)22/h4-11H,3H2,1-2H3,(H,26,28)
InChIKeyQMXJGPDPIPOFAW-UHFFFAOYSA-N
XLogP4.25
TPSA106.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.92
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[5-(8-ethyl-2-fluoroquinazolin-6-yl)-6-methoxypyrazin-2-yl]benzenesulfonamide?
The IUPAC name of 2-chloro-N-[5-(8-ethyl-2-fluoroquinazolin-6-yl)-6-methoxypyrazin-2-yl]benzenesulfonamide (CID 138676747) is 2-chloro-N-[5-(8-ethyl-2-fluoroquinazolin-6-yl)-6-methoxypyrazin-2-yl]benzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[5-(8-ethyl-2-fluoroquinazolin-6-yl)-6-methoxypyrazin-2-yl]benzenesulfonamide?
The canonical SMILES for 2-chloro-N-[5-(8-ethyl-2-fluoroquinazolin-6-yl)-6-methoxypyrazin-2-yl]benzenesulfonamide is CCc1cc(-c2ncc(NS(=O)(=O)c3ccccc3Cl)nc2OC)cc2cnc(F)nc12.
What is the InChIKey of 2-chloro-N-[5-(8-ethyl-2-fluoroquinazolin-6-yl)-6-methoxypyrazin-2-yl]benzenesulfonamide?
The InChIKey is QMXJGPDPIPOFAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN5O3S/c1-3-12-8-13(9-14-10-25-21(23)27-18(12)14)19-20(31-2)26-17(11-24-19)28-32(29,30)16-7-5-4-6-15(16)22/h4-11H,3H2,1-2H3,(H,26,28).
What are the key properties of 2-chloro-N-[5-(8-ethyl-2-fluoroquinazolin-6-yl)-6-methoxypyrazin-2-yl]benzenesulfonamide?
2-chloro-N-[5-(8-ethyl-2-fluoroquinazolin-6-yl)-6-methoxypyrazin-2-yl]benzenesulfonamide has a molecular weight of 473.92 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[5-(8-ethyl-2-fluoroquinazolin-6-yl)-6-methoxypyrazin-2-yl]benzenesulfonamide is sourced from PubChem (CID 138676747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).