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

C21H21N5O6S — CID 135870932

IUPAC2-[3-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one
SMILESO=C(CCc1nc2ccccc2c(=O)[nH]1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C21H21N5O6S/c27-20(9-8-19-22-18-7-2-1-6-17(18)21(28)23-19)24-10-12-25(13-11-24)33(31,32)16-5-3-4-15(14-16)26(29)30/h1-7,14H,8-13H2,(H,22,23,28)
InChIKeyHEGVKNQIRXKIOQ-UHFFFAOYSA-N
MW471.50 g/mol
LogP1.30
Rot. Bonds6

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

2-[3-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one (PubChem CID 135870932) has the molecular formula C21H21N5O6S and a molecular weight of 471.50 g/mol. Its IUPAC name is 2-[3-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[3-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one
PubChem CID135870932
Molecular FormulaC21H21N5O6S
Molecular Weight471.50 g/mol
Exact Mass471.12
IUPAC Name2-[3-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one
SMILESO=C(CCc1nc2ccccc2c(=O)[nH]1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C21H21N5O6S/c27-20(9-8-19-22-18-7-2-1-6-17(18)21(28)23-19)24-10-12-25(13-11-24)33(31,32)16-5-3-4-15(14-16)26(29)30/h1-7,14H,8-13H2,(H,22,23,28)
InChIKeyHEGVKNQIRXKIOQ-UHFFFAOYSA-N
XLogP1.30
TPSA146.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.50
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

3-Nitro-N-{11-oxo-6H,7H,8H,9H,11H-pyrido[2,1-B]quinazolin-2-YL}benzamide
CID 15944878
3-(4-oxo-3(4H)-quinazolinyl)-N-[4-(1-piperidinylsulfonyl)phenyl]propanamide
CID 1291315
N-[5-(diethylsulfamoyl)-2-methylphenyl]-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
CID 3505859
3-nitro-N-[2-(pyrrolidin-1-ylcarbonyl)phenyl]benzenesulfonamide
CID 2962812
2-(4-oxo-3-quinazolinyl)-N-[3-(1-piperidinylsulfonyl)phenyl]acetamide
CID 4968798
12-oxo-N-(3-piperidin-1-ylsulfonylphenyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 5111869
12-oxo-N-(3-pyrrolidin-1-ylsulfonylphenyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 5186040
2-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3H-quinazolin-4-one
CID 135512380
2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-N-(3-sulfamoylphenyl)acetamide
CID 135517761
2-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135519985
N-[3-(dimethylsulfamoyl)phenyl]-4-(4-oxo-3H-quinazolin-2-yl)butanamide
CID 135659958
N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 135697606

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[3-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one (CID 135870932) is 2-[3-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[3-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[3-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one is O=C(CCc1nc2ccccc2c(=O)[nH]1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of 2-[3-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one?
The InChIKey is HEGVKNQIRXKIOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O6S/c27-20(9-8-19-22-18-7-2-1-6-17(18)21(28)23-19)24-10-12-25(13-11-24)33(31,32)16-5-3-4-15(14-16)26(29)30/h1-7,14H,8-13H2,(H,22,23,28).
What are the key properties of 2-[3-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one?
2-[3-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one has a molecular weight of 471.50 g/mol, XLogP of 1.30, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135870932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).