1-[4-(benzenesulfonyl)piperazin-1-yl]-2-quinazolin-4-ylsulfanylethanone

C20H20N4O3S2 — CID 2652588

IUPAC1-[4-(benzenesulfonyl)piperazin-1-yl]-2-quinazolin-4-ylsulfanylethanone
SMILESO=C(CSc1ncnc2ccccc12)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C20H20N4O3S2/c25-19(14-28-20-17-8-4-5-9-18(17)21-15-22-20)23-10-12-24(13-11-23)29(26,27)16-6-2-1-3-7-16/h1-9,15H,10-14H2
InChIKeyWVEKTGLDYHWAHR-UHFFFAOYSA-N
MW428.54 g/mol
LogP2.26
Rot. Bonds5

About 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-quinazolin-4-ylsulfanylethanone

1-[4-(benzenesulfonyl)piperazin-1-yl]-2-quinazolin-4-ylsulfanylethanone (PubChem CID 2652588) has the molecular formula C20H20N4O3S2 and a molecular weight of 428.54 g/mol. Its IUPAC name is 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-quinazolin-4-ylsulfanylethanone.

Molecular Properties

Compound Name1-[4-(benzenesulfonyl)piperazin-1-yl]-2-quinazolin-4-ylsulfanylethanone
PubChem CID2652588
Molecular FormulaC20H20N4O3S2
Molecular Weight428.54 g/mol
Exact Mass428.10
IUPAC Name1-[4-(benzenesulfonyl)piperazin-1-yl]-2-quinazolin-4-ylsulfanylethanone
SMILESO=C(CSc1ncnc2ccccc12)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C20H20N4O3S2/c25-19(14-28-20-17-8-4-5-9-18(17)21-15-22-20)23-10-12-24(13-11-23)29(26,27)16-6-2-1-3-7-16/h1-9,15H,10-14H2
InChIKeyWVEKTGLDYHWAHR-UHFFFAOYSA-N
XLogP2.26
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-methylpiperidin-1-yl)-2-quinazolin-4-ylsulfanylethanone
CID 2378987
N-(4-piperidin-1-ylsulfonylphenyl)-2-quinazolin-4-ylsulfanylacetamide
CID 2412906
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-quinazolin-4-ylsulfanylethanone
CID 17423624
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
CID 2124489
2-quinazolin-4-ylsulfanyl-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 8520648
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)ethanone
CID 4811736
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-methylsulfanylethanone
CID 26865936
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-quinazolin-4-yloxyethanone
CID 2125605
1-(5-phenyl-3,4-dihydropyrazol-2-yl)-2-quinazolin-4-ylsulfanylethanone
CID 9325672
2-(2-cyclopropylquinazolin-4-yl)sulfanyl-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 24579325
2-(2-cyclopropylquinazolin-4-yl)sulfanyl-1-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 24579397
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-naphthalen-1-ylethanone
CID 7921209

Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-quinazolin-4-ylsulfanylethanone?
The IUPAC name of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-quinazolin-4-ylsulfanylethanone (CID 2652588) is 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-quinazolin-4-ylsulfanylethanone.
What is the SMILES notation for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-quinazolin-4-ylsulfanylethanone?
The canonical SMILES for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-quinazolin-4-ylsulfanylethanone is O=C(CSc1ncnc2ccccc12)N1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-quinazolin-4-ylsulfanylethanone?
The InChIKey is WVEKTGLDYHWAHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S2/c25-19(14-28-20-17-8-4-5-9-18(17)21-15-22-20)23-10-12-24(13-11-23)29(26,27)16-6-2-1-3-7-16/h1-9,15H,10-14H2.
What are the key properties of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-quinazolin-4-ylsulfanylethanone?
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-quinazolin-4-ylsulfanylethanone has a molecular weight of 428.54 g/mol, XLogP of 2.26, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-quinazolin-4-ylsulfanylethanone is sourced from PubChem (CID 2652588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).