2-methyl-3-[2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]quinazolin-4-one

C21H21N5O6S — CID 55399983

IUPAC2-methyl-3-[2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]quinazolin-4-one
SMILESCc1nc2ccccc2c(=O)n1CC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C21H21N5O6S/c1-15-22-19-8-3-2-7-18(19)21(28)25(15)14-20(27)23-9-11-24(12-10-23)33(31,32)17-6-4-5-16(13-17)26(29)30/h2-8,13H,9-12,14H2,1H3
InChIKeyCAEZSUJSAXIYOV-UHFFFAOYSA-N
MW471.50 g/mol
LogP1.15
Rot. Bonds5

About 2-methyl-3-[2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]quinazolin-4-one

2-methyl-3-[2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]quinazolin-4-one (PubChem CID 55399983) has the molecular formula C21H21N5O6S and a molecular weight of 471.50 g/mol. Its IUPAC name is 2-methyl-3-[2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]quinazolin-4-one.

Molecular Properties

Compound Name2-methyl-3-[2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]quinazolin-4-one
PubChem CID55399983
Molecular FormulaC21H21N5O6S
Molecular Weight471.50 g/mol
Exact Mass471.12
IUPAC Name2-methyl-3-[2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]quinazolin-4-one
SMILESCc1nc2ccccc2c(=O)n1CC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C21H21N5O6S/c1-15-22-19-8-3-2-7-18(19)21(28)25(15)14-20(27)23-9-11-24(12-10-23)33(31,32)17-6-4-5-16(13-17)26(29)30/h2-8,13H,9-12,14H2,1H3
InChIKeyCAEZSUJSAXIYOV-UHFFFAOYSA-N
XLogP1.15
TPSA135.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.50
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 25323226
2-(1-ethylbenzimidazol-2-yl)sulfanyl-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 26868226
3-methyl-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-3-phenylbutan-1-one
CID 60596051
1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylmethoxyethanone
CID 55360118
3-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-oxoethyl]-2-methylquinazolin-4-one
CID 96543678
1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-4-phenylsulfanylbutan-1-one
CID 26868119
N,N-dimethyl-4-(3-nitrophenyl)sulfonylpiperazine-1-carboxamide
CID 2945969
2-(2-benzyl-1,3-thiazol-4-yl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 38699951
1-[4-(3-nitrophenyl)sulfonyl-1,4-diazepan-1-yl]pentan-1-one
CID 110797282
(2R)-2-amino-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one;hydrochloride
CID 119265525
1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone
CID 17478157
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone
CID 112781109

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]quinazolin-4-one?
The IUPAC name of 2-methyl-3-[2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]quinazolin-4-one (CID 55399983) is 2-methyl-3-[2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]quinazolin-4-one.
What is the SMILES notation for 2-methyl-3-[2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]quinazolin-4-one?
The canonical SMILES for 2-methyl-3-[2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]quinazolin-4-one is Cc1nc2ccccc2c(=O)n1CC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of 2-methyl-3-[2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]quinazolin-4-one?
The InChIKey is CAEZSUJSAXIYOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O6S/c1-15-22-19-8-3-2-7-18(19)21(28)25(15)14-20(27)23-9-11-24(12-10-23)33(31,32)17-6-4-5-16(13-17)26(29)30/h2-8,13H,9-12,14H2,1H3.
What are the key properties of 2-methyl-3-[2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]quinazolin-4-one?
2-methyl-3-[2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]quinazolin-4-one has a molecular weight of 471.50 g/mol, XLogP of 1.15, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]quinazolin-4-one is sourced from PubChem (CID 55399983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).