1-(4,5-dimethoxy-2-methylphenyl)sulfonyl-4-(3-methyl-5-nitroimidazol-4-yl)piperazine

C17H23N5O6S — CID 34095651

IUPAC1-(4,5-dimethoxy-2-methylphenyl)sulfonyl-4-(3-methyl-5-nitroimidazol-4-yl)piperazine
SMILESCOc1cc(C)c(S(=O)(=O)N2CCN(c3c([N+](=O)[O-])ncn3C)CC2)cc1OC
InChIInChI=1S/C17H23N5O6S/c1-12-9-13(27-3)14(28-4)10-15(12)29(25,26)21-7-5-20(6-8-21)17-16(22(23)24)18-11-19(17)2/h9-11H,5-8H2,1-4H3
InChIKeyCNBREYVZYSJMSB-UHFFFAOYSA-N
MW425.47 g/mol
LogP1.16
Rot. Bonds6

About 1-(4,5-dimethoxy-2-methylphenyl)sulfonyl-4-(3-methyl-5-nitroimidazol-4-yl)piperazine

1-(4,5-dimethoxy-2-methylphenyl)sulfonyl-4-(3-methyl-5-nitroimidazol-4-yl)piperazine (PubChem CID 34095651) has the molecular formula C17H23N5O6S and a molecular weight of 425.47 g/mol. Its IUPAC name is 1-(4,5-dimethoxy-2-methylphenyl)sulfonyl-4-(3-methyl-5-nitroimidazol-4-yl)piperazine.

Molecular Properties

Compound Name1-(4,5-dimethoxy-2-methylphenyl)sulfonyl-4-(3-methyl-5-nitroimidazol-4-yl)piperazine
PubChem CID34095651
Molecular FormulaC17H23N5O6S
Molecular Weight425.47 g/mol
Exact Mass425.14
IUPAC Name1-(4,5-dimethoxy-2-methylphenyl)sulfonyl-4-(3-methyl-5-nitroimidazol-4-yl)piperazine
SMILESCOc1cc(C)c(S(=O)(=O)N2CCN(c3c([N+](=O)[O-])ncn3C)CC2)cc1OC
InChIInChI=1S/C17H23N5O6S/c1-12-9-13(27-3)14(28-4)10-15(12)29(25,26)21-7-5-20(6-8-21)17-16(22(23)24)18-11-19(17)2/h9-11H,5-8H2,1-4H3
InChIKeyCNBREYVZYSJMSB-UHFFFAOYSA-N
XLogP1.16
TPSA120.04 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-(benzenesulfonyl)-4-(3-methyl-5-nitroimidazol-4-yl)piperazine
CID 18199910
1-(4-ethoxyphenyl)sulfonyl-4-(3-methyl-5-nitroimidazol-4-yl)piperazine
CID 18095194
4-(4,5-dimethoxy-2-methylphenyl)sulfonylpiperazine-1-carbaldehyde
CID 110758854
4-[4-(4-methoxy-2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine
CID 122343397
1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidin-3-one
CID 130898678
1-(2,5-dimethoxy-4-methylphenyl)sulfonyl-4-methylpiperazine
CID 6458543
4-[4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazin-1-yl]-6-methylpyrimidine
CID 108781297
2-[4-(4-methoxy-2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-5-methyl-1,3,4-oxadiazole
CID 110419120
1-(4-methoxy-2,5-dimethylphenyl)sulfonylpiperidine
CID 801464
4-imidazol-1-yl-6-[4-(5-methoxy-2,4-dimethylphenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 56700187
1-(azetidin-3-yl)-4-(3-methyl-5-nitroimidazol-4-yl)piperazine
CID 66201823
1-(4,5-dimethoxy-2-methylphenyl)sulfonyl-1,4-diazepane;hydrochloride
CID 119963342

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dimethoxy-2-methylphenyl)sulfonyl-4-(3-methyl-5-nitroimidazol-4-yl)piperazine?
The IUPAC name of 1-(4,5-dimethoxy-2-methylphenyl)sulfonyl-4-(3-methyl-5-nitroimidazol-4-yl)piperazine (CID 34095651) is 1-(4,5-dimethoxy-2-methylphenyl)sulfonyl-4-(3-methyl-5-nitroimidazol-4-yl)piperazine.
What is the SMILES notation for 1-(4,5-dimethoxy-2-methylphenyl)sulfonyl-4-(3-methyl-5-nitroimidazol-4-yl)piperazine?
The canonical SMILES for 1-(4,5-dimethoxy-2-methylphenyl)sulfonyl-4-(3-methyl-5-nitroimidazol-4-yl)piperazine is COc1cc(C)c(S(=O)(=O)N2CCN(c3c([N+](=O)[O-])ncn3C)CC2)cc1OC.
What is the InChIKey of 1-(4,5-dimethoxy-2-methylphenyl)sulfonyl-4-(3-methyl-5-nitroimidazol-4-yl)piperazine?
The InChIKey is CNBREYVZYSJMSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O6S/c1-12-9-13(27-3)14(28-4)10-15(12)29(25,26)21-7-5-20(6-8-21)17-16(22(23)24)18-11-19(17)2/h9-11H,5-8H2,1-4H3.
What are the key properties of 1-(4,5-dimethoxy-2-methylphenyl)sulfonyl-4-(3-methyl-5-nitroimidazol-4-yl)piperazine?
1-(4,5-dimethoxy-2-methylphenyl)sulfonyl-4-(3-methyl-5-nitroimidazol-4-yl)piperazine has a molecular weight of 425.47 g/mol, XLogP of 1.16, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dimethoxy-2-methylphenyl)sulfonyl-4-(3-methyl-5-nitroimidazol-4-yl)piperazine is sourced from PubChem (CID 34095651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).