[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate

C23H24N4O6S — CID 135415501

IUPAC[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
SMILESO=C(CCc1nc2ccccc2c(=O)[nH]1)OCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C23H24N4O6S/c28-21(26-12-14-27(15-13-26)34(31,32)17-6-2-1-3-7-17)16-33-22(29)11-10-20-24-19-9-5-4-8-18(19)23(30)25-20/h1-9H,10-16H2,(H,24,25,30)
InChIKeyXTBQWZZCFCOMSY-UHFFFAOYSA-N
MW484.53 g/mol
LogP0.93
Rot. Bonds7

About [2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate

[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate (PubChem CID 135415501) has the molecular formula C23H24N4O6S and a molecular weight of 484.53 g/mol. Its IUPAC name is [2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate.

Molecular Properties

Compound Name[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
PubChem CID135415501
Molecular FormulaC23H24N4O6S
Molecular Weight484.53 g/mol
Exact Mass484.14
IUPAC Name[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
SMILESO=C(CCc1nc2ccccc2c(=O)[nH]1)OCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C23H24N4O6S/c28-21(26-12-14-27(15-13-26)34(31,32)17-6-2-1-3-7-17)16-33-22(29)11-10-20-24-19-9-5-4-8-18(19)23(30)25-20/h1-9H,10-16H2,(H,24,25,30)
InChIKeyXTBQWZZCFCOMSY-UHFFFAOYSA-N
XLogP0.93
TPSA129.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.53
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-morpholin-4-ylsulfonylphenyl)-2-(4-oxoquinazolin-3-yl)acetamide
CID 2220150
[2-Oxo-2-(4-sulfamoylanilino)ethyl] 2-(4-oxoquinazolin-3-yl)acetate
CID 2394149
N-(3-morpholin-4-ylsulfonylphenyl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 3552239
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135444191
[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135500583
2-[3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one
CID 135735440
2-[3-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one
CID 135870932
2-[3-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one
CID 135870957
4-(Dimethylsulfamoyl)-N-methyl-N-[(4-oxo-1,4-dihydroquinazolin-2-yl)methyl]benzamide
CID 135500374
[2-oxo-2-(4-sulfamoylanilino)ethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135545638
2-[4-[4-(benzenesulfonyl)piperazine-1-carbonyl]phenyl]-3H-quinazolin-4-one
CID 136033962
[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135510173

Frequently Asked Questions

What is the IUPAC name of [2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate?
The IUPAC name of [2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate (CID 135415501) is [2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate.
What is the SMILES notation for [2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate?
The canonical SMILES for [2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate is O=C(CCc1nc2ccccc2c(=O)[nH]1)OCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of [2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate?
The InChIKey is XTBQWZZCFCOMSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O6S/c28-21(26-12-14-27(15-13-26)34(31,32)17-6-2-1-3-7-17)16-33-22(29)11-10-20-24-19-9-5-4-8-18(19)23(30)25-20/h1-9H,10-16H2,(H,24,25,30).
What are the key properties of [2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate?
[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate has a molecular weight of 484.53 g/mol, XLogP of 0.93, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate is sourced from PubChem (CID 135415501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).