2-[3-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one

C23H26N4O4S — CID 135870957

IUPAC2-[3-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)CCc3nc4ccccc4c(=O)[nH]3)CC2)c(C)c1
InChIInChI=1S/C23H26N4O4S/c1-16-7-8-20(17(2)15-16)32(30,31)27-13-11-26(12-14-27)22(28)10-9-21-24-19-6-4-3-5-18(19)23(29)25-21/h3-8,15H,9-14H2,1-2H3,(H,24,25,29)
InChIKeyFXASFNYVZSTCGG-UHFFFAOYSA-N
MW454.55 g/mol
LogP2.01
Rot. Bonds5

About 2-[3-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one

2-[3-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one (PubChem CID 135870957) has the molecular formula C23H26N4O4S and a molecular weight of 454.55 g/mol. Its IUPAC name is 2-[3-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[3-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one
PubChem CID135870957
Molecular FormulaC23H26N4O4S
Molecular Weight454.55 g/mol
Exact Mass454.17
IUPAC Name2-[3-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)CCc3nc4ccccc4c(=O)[nH]3)CC2)c(C)c1
InChIInChI=1S/C23H26N4O4S/c1-16-7-8-20(17(2)15-16)32(30,31)27-13-11-26(12-14-27)22(28)10-9-21-24-19-6-4-3-5-18(19)23(29)25-21/h3-8,15H,9-14H2,1-2H3,(H,24,25,29)
InChIKeyFXASFNYVZSTCGG-UHFFFAOYSA-N
XLogP2.01
TPSA103.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[3-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one (CID 135870957) is 2-[3-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[3-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[3-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one is Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCc3nc4ccccc4c(=O)[nH]3)CC2)c(C)c1.
What is the InChIKey of 2-[3-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one?
The InChIKey is FXASFNYVZSTCGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4S/c1-16-7-8-20(17(2)15-16)32(30,31)27-13-11-26(12-14-27)22(28)10-9-21-24-19-6-4-3-5-18(19)23(29)25-21/h3-8,15H,9-14H2,1-2H3,(H,24,25,29).
What are the key properties of 2-[3-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one?
2-[3-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one has a molecular weight of 454.55 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135870957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).