2-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one

C27H26N4O4S2 — CID 3936870

IUPAC2-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nc4ccccc4c(=O)n3-c3ccccc3)CC2)cc1
InChIInChI=1S/C27H26N4O4S2/c1-20-11-13-22(14-12-20)37(34,35)30-17-15-29(16-18-30)25(32)19-36-27-28-24-10-6-5-9-23(24)26(33)31(27)21-7-3-2-4-8-21/h2-14H,15-19H2,1H3
InChIKeyGAZHUXHIBSIFAD-UHFFFAOYSA-N
MW534.66 g/mol
LogP3.32
Rot. Bonds6

About 2-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one

2-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one (PubChem CID 3936870) has the molecular formula C27H26N4O4S2 and a molecular weight of 534.66 g/mol. Its IUPAC name is 2-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one.

Molecular Properties

Compound Name2-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one
PubChem CID3936870
Molecular FormulaC27H26N4O4S2
Molecular Weight534.66 g/mol
Exact Mass534.14
IUPAC Name2-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nc4ccccc4c(=O)n3-c3ccccc3)CC2)cc1
InChIInChI=1S/C27H26N4O4S2/c1-20-11-13-22(14-12-20)37(34,35)30-17-15-29(16-18-30)25(32)19-36-27-28-24-10-6-5-9-23(24)26(33)31(27)21-7-3-2-4-8-21/h2-14H,15-19H2,1H3
InChIKeyGAZHUXHIBSIFAD-UHFFFAOYSA-N
XLogP3.32
TPSA92.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.66
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one with MolForge

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Related Compounds

2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one
CID 16535425
2-[2-oxo-2-[4-(1-phenylethyl)piperazin-1-yl]ethyl]sulfanyl-3-phenylquinazolin-4-one
CID 24520954
2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetic acid
CID 1071935
3-(4-methylphenyl)-2-(2-oxopropylsulfanyl)quinazolin-4-one
CID 2084795
2-(1,3-benzoxazol-2-ylsulfanyl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 2640270
3-(4-ethylphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylquinazolin-4-one
CID 2605126
2-(2-chloroprop-2-enylsulfanyl)-3-(4-methylphenyl)quinazolin-4-one
CID 8871503
3-(4-nitrophenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one
CID 8661990
2-[4-oxo-3-(4-propan-2-ylphenyl)quinazolin-2-yl]sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 23931652
3-(4-methylphenyl)-2-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one
CID 2085188
3-(4-ethoxyphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one
CID 2383778
3-(4-fluorophenyl)-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 5168931

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one?
The IUPAC name of 2-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one (CID 3936870) is 2-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one.
What is the SMILES notation for 2-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one?
The canonical SMILES for 2-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one is Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nc4ccccc4c(=O)n3-c3ccccc3)CC2)cc1.
What is the InChIKey of 2-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one?
The InChIKey is GAZHUXHIBSIFAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O4S2/c1-20-11-13-22(14-12-20)37(34,35)30-17-15-29(16-18-30)25(32)19-36-27-28-24-10-6-5-9-23(24)26(33)31(27)21-7-3-2-4-8-21/h2-14H,15-19H2,1H3.
What are the key properties of 2-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one?
2-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one has a molecular weight of 534.66 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one is sourced from PubChem (CID 3936870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).