7-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-6-nitro-3H-quinazolin-4-one

C19H19N5O6S — CID 135877311

IUPAC7-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-6-nitro-3H-quinazolin-4-one
SMILESCOc1ccc(S(=O)(=O)N2CCN(c3cc4nc[nH]c(=O)c4cc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C19H19N5O6S/c1-30-13-2-4-14(5-3-13)31(28,29)23-8-6-22(7-9-23)17-11-16-15(10-18(17)24(26)27)19(25)21-12-20-16/h2-5,10-12H,6-9H2,1H3,(H,20,21,25)
InChIKeyQPVHVYFMQXHPPC-UHFFFAOYSA-N
MW445.46 g/mol
LogP1.35
Rot. Bonds5

About 7-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-6-nitro-3H-quinazolin-4-one

7-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-6-nitro-3H-quinazolin-4-one (PubChem CID 135877311) has the molecular formula C19H19N5O6S and a molecular weight of 445.46 g/mol. Its IUPAC name is 7-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-6-nitro-3H-quinazolin-4-one.

Molecular Properties

Compound Name7-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-6-nitro-3H-quinazolin-4-one
PubChem CID135877311
Molecular FormulaC19H19N5O6S
Molecular Weight445.46 g/mol
Exact Mass445.11
IUPAC Name7-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-6-nitro-3H-quinazolin-4-one
SMILESCOc1ccc(S(=O)(=O)N2CCN(c3cc4nc[nH]c(=O)c4cc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C19H19N5O6S/c1-30-13-2-4-14(5-3-13)31(28,29)23-8-6-22(7-9-23)17-11-16-15(10-18(17)24(26)27)19(25)21-12-20-16/h2-5,10-12H,6-9H2,1H3,(H,20,21,25)
InChIKeyQPVHVYFMQXHPPC-UHFFFAOYSA-N
XLogP1.35
TPSA138.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.46
LogP ≤ 51.35
H-Bond Donors ≤ 51
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

1-(4-chloro-2-nitrophenyl)-4-(4-methoxyphenyl)sulfonylpiperazine
CID 9111502
1-(4-fluorophenyl)sulfonyl-4-(4-methoxy-2-nitrophenyl)piperazine
CID 2981141
7-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-6-nitro-3H-quinazolin-4-one
CID 135931380
4-[4-(6-nitro-4-oxo-3H-quinazolin-7-yl)piperazin-1-yl]benzamide
CID 137271171
1-(4-methoxyphenyl)sulfonyl-4-(3-nitro-2-pyridinyl)piperazine
CID 9111511
6-nitro-7-[3-(phenoxymethyl)piperidin-1-yl]-3H-quinazolin-4-one
CID 137258171
7-[4-(2-methylphenyl)piperidin-1-yl]-6-nitro-3H-quinazolin-4-one
CID 137268162
7-(3-hydroxy-3-methylpyrrolidin-1-yl)-6-nitro-3H-quinazolin-4-one
CID 136764509
N-cyclopropyl-4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-3-nitrobenzamide
CID 55485490
7-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-6-nitro-3H-quinazolin-4-one
CID 135620404
6-nitro-7-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-3H-quinazolin-4-one
CID 135620456
7-[2-(methoxymethyl)-6-methylmorpholin-4-yl]-6-nitro-3H-quinazolin-4-one
CID 137267734

Frequently Asked Questions

What is the IUPAC name of 7-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-6-nitro-3H-quinazolin-4-one?
The IUPAC name of 7-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-6-nitro-3H-quinazolin-4-one (CID 135877311) is 7-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-6-nitro-3H-quinazolin-4-one.
What is the SMILES notation for 7-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-6-nitro-3H-quinazolin-4-one?
The canonical SMILES for 7-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-6-nitro-3H-quinazolin-4-one is COc1ccc(S(=O)(=O)N2CCN(c3cc4nc[nH]c(=O)c4cc3[N+](=O)[O-])CC2)cc1.
What is the InChIKey of 7-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-6-nitro-3H-quinazolin-4-one?
The InChIKey is QPVHVYFMQXHPPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O6S/c1-30-13-2-4-14(5-3-13)31(28,29)23-8-6-22(7-9-23)17-11-16-15(10-18(17)24(26)27)19(25)21-12-20-16/h2-5,10-12H,6-9H2,1H3,(H,20,21,25).
What are the key properties of 7-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-6-nitro-3H-quinazolin-4-one?
7-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-6-nitro-3H-quinazolin-4-one has a molecular weight of 445.46 g/mol, XLogP of 1.35, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-6-nitro-3H-quinazolin-4-one is sourced from PubChem (CID 135877311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).