7-chloro-2-[1-[4-(4-fluorophenyl)sulfonyl-3-methylpiperazin-1-yl]ethyl]-3-methylquinazolin-4-one

C22H24ClFN4O3S — CID 42714925

IUPAC7-chloro-2-[1-[4-(4-fluorophenyl)sulfonyl-3-methylpiperazin-1-yl]ethyl]-3-methylquinazolin-4-one
SMILESCC(c1nc2cc(Cl)ccc2c(=O)n1C)N1CCN(S(=O)(=O)c2ccc(F)cc2)C(C)C1
InChIInChI=1S/C22H24ClFN4O3S/c1-14-13-27(10-11-28(14)32(30,31)18-7-5-17(24)6-8-18)15(2)21-25-20-12-16(23)4-9-19(20)22(29)26(21)3/h4-9,12,14-15H,10-11,13H2,1-3H3
InChIKeyLOTHPQBQQMOESY-UHFFFAOYSA-N
MW478.98 g/mol
LogP3.18
Rot. Bonds4

About 7-chloro-2-[1-[4-(4-fluorophenyl)sulfonyl-3-methylpiperazin-1-yl]ethyl]-3-methylquinazolin-4-one

7-chloro-2-[1-[4-(4-fluorophenyl)sulfonyl-3-methylpiperazin-1-yl]ethyl]-3-methylquinazolin-4-one (PubChem CID 42714925) has the molecular formula C22H24ClFN4O3S and a molecular weight of 478.98 g/mol. Its IUPAC name is 7-chloro-2-[1-[4-(4-fluorophenyl)sulfonyl-3-methylpiperazin-1-yl]ethyl]-3-methylquinazolin-4-one.

Molecular Properties

Compound Name7-chloro-2-[1-[4-(4-fluorophenyl)sulfonyl-3-methylpiperazin-1-yl]ethyl]-3-methylquinazolin-4-one
PubChem CID42714925
Molecular FormulaC22H24ClFN4O3S
Molecular Weight478.98 g/mol
Exact Mass478.12
IUPAC Name7-chloro-2-[1-[4-(4-fluorophenyl)sulfonyl-3-methylpiperazin-1-yl]ethyl]-3-methylquinazolin-4-one
SMILESCC(c1nc2cc(Cl)ccc2c(=O)n1C)N1CCN(S(=O)(=O)c2ccc(F)cc2)C(C)C1
InChIInChI=1S/C22H24ClFN4O3S/c1-14-13-27(10-11-28(14)32(30,31)18-7-5-17(24)6-8-18)15(2)21-25-20-12-16(23)4-9-19(20)22(29)26(21)3/h4-9,12,14-15H,10-11,13H2,1-3H3
InChIKeyLOTHPQBQQMOESY-UHFFFAOYSA-N
XLogP3.18
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.98
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[1-[4-(4-fluorophenyl)sulfonyl-3-methylpiperazin-1-yl]ethyl]-3-methylquinazolin-4-one?
The IUPAC name of 7-chloro-2-[1-[4-(4-fluorophenyl)sulfonyl-3-methylpiperazin-1-yl]ethyl]-3-methylquinazolin-4-one (CID 42714925) is 7-chloro-2-[1-[4-(4-fluorophenyl)sulfonyl-3-methylpiperazin-1-yl]ethyl]-3-methylquinazolin-4-one.
What is the SMILES notation for 7-chloro-2-[1-[4-(4-fluorophenyl)sulfonyl-3-methylpiperazin-1-yl]ethyl]-3-methylquinazolin-4-one?
The canonical SMILES for 7-chloro-2-[1-[4-(4-fluorophenyl)sulfonyl-3-methylpiperazin-1-yl]ethyl]-3-methylquinazolin-4-one is CC(c1nc2cc(Cl)ccc2c(=O)n1C)N1CCN(S(=O)(=O)c2ccc(F)cc2)C(C)C1.
What is the InChIKey of 7-chloro-2-[1-[4-(4-fluorophenyl)sulfonyl-3-methylpiperazin-1-yl]ethyl]-3-methylquinazolin-4-one?
The InChIKey is LOTHPQBQQMOESY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClFN4O3S/c1-14-13-27(10-11-28(14)32(30,31)18-7-5-17(24)6-8-18)15(2)21-25-20-12-16(23)4-9-19(20)22(29)26(21)3/h4-9,12,14-15H,10-11,13H2,1-3H3.
What are the key properties of 7-chloro-2-[1-[4-(4-fluorophenyl)sulfonyl-3-methylpiperazin-1-yl]ethyl]-3-methylquinazolin-4-one?
7-chloro-2-[1-[4-(4-fluorophenyl)sulfonyl-3-methylpiperazin-1-yl]ethyl]-3-methylquinazolin-4-one has a molecular weight of 478.98 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[1-[4-(4-fluorophenyl)sulfonyl-3-methylpiperazin-1-yl]ethyl]-3-methylquinazolin-4-one is sourced from PubChem (CID 42714925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).