6,7-dimethoxy-2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]quinazolin-4-amine;hydrochloride

C20H23ClN6O6S — CID 11375674

IUPAC6,7-dimethoxy-2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]quinazolin-4-amine;hydrochloride
SMILESCOc1cc2nc(N3CCN(S(=O)(=O)c4cccc([N+](=O)[O-])c4)CC3)nc(N)c2cc1OC.Cl
InChIInChI=1S/C20H22N6O6S.ClH/c1-31-17-11-15-16(12-18(17)32-2)22-20(23-19(15)21)24-6-8-25(9-7-24)33(29,30)14-5-3-4-13(10-14)26(27)28;/h3-5,10-12H,6-9H2,1-2H3,(H2,21,22,23);1H
InChIKeyLXDIAZCIGMFDEN-UHFFFAOYSA-N
MW510.96 g/mol
LogP2.07
Rot. Bonds6

About 6,7-dimethoxy-2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]quinazolin-4-amine;hydrochloride

6,7-dimethoxy-2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]quinazolin-4-amine;hydrochloride (PubChem CID 11375674) has the molecular formula C20H23ClN6O6S and a molecular weight of 510.96 g/mol. Its IUPAC name is 6,7-dimethoxy-2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]quinazolin-4-amine;hydrochloride.

Molecular Properties

Compound Name6,7-dimethoxy-2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]quinazolin-4-amine;hydrochloride
PubChem CID11375674
Molecular FormulaC20H23ClN6O6S
Molecular Weight510.96 g/mol
Exact Mass510.11
IUPAC Name6,7-dimethoxy-2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]quinazolin-4-amine;hydrochloride
SMILESCOc1cc2nc(N3CCN(S(=O)(=O)c4cccc([N+](=O)[O-])c4)CC3)nc(N)c2cc1OC.Cl
InChIInChI=1S/C20H22N6O6S.ClH/c1-31-17-11-15-16(12-18(17)32-2)22-20(23-19(15)21)24-6-8-25(9-7-24)33(29,30)14-5-3-4-13(10-14)26(27)28;/h3-5,10-12H,6-9H2,1-2H3,(H2,21,22,23);1H
InChIKeyLXDIAZCIGMFDEN-UHFFFAOYSA-N
XLogP2.07
TPSA154.02 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.96
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]sulfonylbenzoic acid
CID 11351948
6,7-dimethoxy-2-[4-[4-(4-methylsulfonylphenyl)phenyl]sulfonylpiperazin-1-yl]quinazolin-4-amine;hydrochloride
CID 11433541
2-[4-[4-(4-tert-butylphenyl)phenyl]sulfonylpiperazin-1-yl]-6,7-dimethoxyquinazolin-4-amine;hydrochloride
CID 11204165
1-(3,4-dimethoxyphenyl)sulfonyl-4-(3-nitrophenyl)sulfonylpiperazine
CID 19684836
4-methoxy-2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 26436307
6,7-dimethoxy-2-[4-(2-methoxyphenyl)piperazin-1-yl]quinazolin-4-amine
CID 3076908
N,N,6-trimethyl-2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidin-4-amine
CID 121032150
4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-sulfinate
CID 163462958
CID 163462957
CID 163462957
1-(4-nitrophenyl)-4-(3-nitrophenyl)sulfonylpiperazine
CID 19682752
2-methyl-4-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-6-pyrrolidin-1-ylpyrimidine
CID 46268032
4-[4-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidin-2-yl]morpholine
CID 122344661

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]quinazolin-4-amine;hydrochloride?
The IUPAC name of 6,7-dimethoxy-2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]quinazolin-4-amine;hydrochloride (CID 11375674) is 6,7-dimethoxy-2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]quinazolin-4-amine;hydrochloride.
What is the SMILES notation for 6,7-dimethoxy-2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]quinazolin-4-amine;hydrochloride?
The canonical SMILES for 6,7-dimethoxy-2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]quinazolin-4-amine;hydrochloride is COc1cc2nc(N3CCN(S(=O)(=O)c4cccc([N+](=O)[O-])c4)CC3)nc(N)c2cc1OC.Cl.
What is the InChIKey of 6,7-dimethoxy-2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]quinazolin-4-amine;hydrochloride?
The InChIKey is LXDIAZCIGMFDEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O6S.ClH/c1-31-17-11-15-16(12-18(17)32-2)22-20(23-19(15)21)24-6-8-25(9-7-24)33(29,30)14-5-3-4-13(10-14)26(27)28;/h3-5,10-12H,6-9H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 6,7-dimethoxy-2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]quinazolin-4-amine;hydrochloride?
6,7-dimethoxy-2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]quinazolin-4-amine;hydrochloride has a molecular weight of 510.96 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]quinazolin-4-amine;hydrochloride is sourced from PubChem (CID 11375674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).