1-(4-ethoxyphenyl)sulfonyl-4-(3-methyl-5-nitroimidazol-4-yl)piperazine

C16H21N5O5S — CID 18095194

IUPAC1-(4-ethoxyphenyl)sulfonyl-4-(3-methyl-5-nitroimidazol-4-yl)piperazine
SMILESCCOc1ccc(S(=O)(=O)N2CCN(c3c([N+](=O)[O-])ncn3C)CC2)cc1
InChIInChI=1S/C16H21N5O5S/c1-3-26-13-4-6-14(7-5-13)27(24,25)20-10-8-19(9-11-20)16-15(21(22)23)17-12-18(16)2/h4-7,12H,3,8-11H2,1-2H3
InChIKeyFEDJIEXAGFZYDF-UHFFFAOYSA-N
MW395.44 g/mol
LogP1.24
Rot. Bonds6

About 1-(4-ethoxyphenyl)sulfonyl-4-(3-methyl-5-nitroimidazol-4-yl)piperazine

1-(4-ethoxyphenyl)sulfonyl-4-(3-methyl-5-nitroimidazol-4-yl)piperazine (PubChem CID 18095194) has the molecular formula C16H21N5O5S and a molecular weight of 395.44 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)sulfonyl-4-(3-methyl-5-nitroimidazol-4-yl)piperazine.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)sulfonyl-4-(3-methyl-5-nitroimidazol-4-yl)piperazine
PubChem CID18095194
Molecular FormulaC16H21N5O5S
Molecular Weight395.44 g/mol
Exact Mass395.13
IUPAC Name1-(4-ethoxyphenyl)sulfonyl-4-(3-methyl-5-nitroimidazol-4-yl)piperazine
SMILESCCOc1ccc(S(=O)(=O)N2CCN(c3c([N+](=O)[O-])ncn3C)CC2)cc1
InChIInChI=1S/C16H21N5O5S/c1-3-26-13-4-6-14(7-5-13)27(24,25)20-10-8-19(9-11-20)16-15(21(22)23)17-12-18(16)2/h4-7,12H,3,8-11H2,1-2H3
InChIKeyFEDJIEXAGFZYDF-UHFFFAOYSA-N
XLogP1.24
TPSA110.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 51.24
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

1-(benzenesulfonyl)-4-(3-methyl-5-nitroimidazol-4-yl)piperazine
CID 18199910
1-(4-ethoxyphenyl)sulfonyl-4-(5-nitro-2-pyridinyl)piperazine
CID 55377896
1-(4-ethoxyphenyl)sulfonyl-4-methylsulfonylpiperazine
CID 2448017
1-(4-ethoxyphenyl)sulfonyl-4-(4-methoxyphenyl)piperazine
CID 1306330
4-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-3-nitrobenzaldehyde
CID 9111516
2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-6-nitro-1,3-benzothiazole
CID 56575912
3-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-6-(furan-2-yl)pyridazine
CID 25283790
1-tert-butyl-4-(4-ethoxyphenyl)sulfonylpiperazine
CID 113074890
2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-5-methyl-1,3,4-thiadiazole
CID 108780892
3-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]pyridazine
CID 121060928
3-cyclopropyl-6-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]pyridazine
CID 122279744
1-(3-methyl-5-nitroimidazol-4-yl)-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 34059892

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)sulfonyl-4-(3-methyl-5-nitroimidazol-4-yl)piperazine?
The IUPAC name of 1-(4-ethoxyphenyl)sulfonyl-4-(3-methyl-5-nitroimidazol-4-yl)piperazine (CID 18095194) is 1-(4-ethoxyphenyl)sulfonyl-4-(3-methyl-5-nitroimidazol-4-yl)piperazine.
What is the SMILES notation for 1-(4-ethoxyphenyl)sulfonyl-4-(3-methyl-5-nitroimidazol-4-yl)piperazine?
The canonical SMILES for 1-(4-ethoxyphenyl)sulfonyl-4-(3-methyl-5-nitroimidazol-4-yl)piperazine is CCOc1ccc(S(=O)(=O)N2CCN(c3c([N+](=O)[O-])ncn3C)CC2)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)sulfonyl-4-(3-methyl-5-nitroimidazol-4-yl)piperazine?
The InChIKey is FEDJIEXAGFZYDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O5S/c1-3-26-13-4-6-14(7-5-13)27(24,25)20-10-8-19(9-11-20)16-15(21(22)23)17-12-18(16)2/h4-7,12H,3,8-11H2,1-2H3.
What are the key properties of 1-(4-ethoxyphenyl)sulfonyl-4-(3-methyl-5-nitroimidazol-4-yl)piperazine?
1-(4-ethoxyphenyl)sulfonyl-4-(3-methyl-5-nitroimidazol-4-yl)piperazine has a molecular weight of 395.44 g/mol, XLogP of 1.24, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)sulfonyl-4-(3-methyl-5-nitroimidazol-4-yl)piperazine is sourced from PubChem (CID 18095194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).