2-[4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one

C23H22ClF3N4O4S — CID 135535633

IUPAC2-[4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one
SMILESO=C(CCCc1nc2ccccc2c(=O)[nH]1)N1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C23H22ClF3N4O4S/c24-18-9-8-15(14-17(18)23(25,26)27)36(34,35)31-12-10-30(11-13-31)21(32)7-3-6-20-28-19-5-2-1-4-16(19)22(33)29-20/h1-2,4-5,8-9,14H,3,6-7,10-13H2,(H,28,29,33)
InChIKeyADQPZXPBQKACPM-UHFFFAOYSA-N
MW542.97 g/mol
LogP3.45
Rot. Bonds6

About 2-[4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one

2-[4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one (PubChem CID 135535633) has the molecular formula C23H22ClF3N4O4S and a molecular weight of 542.97 g/mol. Its IUPAC name is 2-[4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one
PubChem CID135535633
Molecular FormulaC23H22ClF3N4O4S
Molecular Weight542.97 g/mol
Exact Mass542.10
IUPAC Name2-[4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one
SMILESO=C(CCCc1nc2ccccc2c(=O)[nH]1)N1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C23H22ClF3N4O4S/c24-18-9-8-15(14-17(18)23(25,26)27)36(34,35)31-12-10-30(11-13-31)21(32)7-3-6-20-28-19-5-2-1-4-16(19)22(33)29-20/h1-2,4-5,8-9,14H,3,6-7,10-13H2,(H,28,29,33)
InChIKeyADQPZXPBQKACPM-UHFFFAOYSA-N
XLogP3.45
TPSA103.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.97
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one with MolForge

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

Launch Full Analysis

Related Compounds

2-[4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one
CID 135879178
2-[3-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one
CID 135781225
1-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-3-(furan-2-yl)propan-1-one
CID 24517548
[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-quinoxalin-2-ylmethanone
CID 34275124
2-[[[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-methylamino]methyl]-3H-quinazolin-4-one
CID 135891582
2-[4-[4-(2,1-benzoxazol-3-yl)piperazin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one
CID 136628924
2-[[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135875305
N-cyclopropyl-2-[4-[4-(4-oxo-3H-quinazolin-2-yl)butanoyl]piperazin-1-yl]propanamide
CID 137278349
1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-4-phenylbutan-1-one
CID 55704573
2-[4-[4-(4-hydroxybenzoyl)piperidin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one
CID 135949295
3-(1H-benzimidazol-2-yl)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 27450655
N-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-oxoethyl]-N-methylmethanesulfonamide
CID 55605472

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one (CID 135535633) is 2-[4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one is O=C(CCCc1nc2ccccc2c(=O)[nH]1)N1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1.
What is the InChIKey of 2-[4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one?
The InChIKey is ADQPZXPBQKACPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF3N4O4S/c24-18-9-8-15(14-17(18)23(25,26)27)36(34,35)31-12-10-30(11-13-31)21(32)7-3-6-20-28-19-5-2-1-4-16(19)22(33)29-20/h1-2,4-5,8-9,14H,3,6-7,10-13H2,(H,28,29,33).
What are the key properties of 2-[4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one?
2-[4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one has a molecular weight of 542.97 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135535633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).