1-methyl-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfonyl]piperazine

C11H19N5O4S — CID 73331933

IUPAC1-methyl-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfonyl]piperazine
SMILESCc1ncc([N+](=O)[O-])n1CCS(=O)(=O)N1CCN(C)CC1
InChIInChI=1S/C11H19N5O4S/c1-10-12-9-11(16(17)18)15(10)7-8-21(19,20)14-5-3-13(2)4-6-14/h9H,3-8H2,1-2H3
InChIKeyDLBMYSQRFTYDOE-UHFFFAOYSA-N
MW317.37 g/mol
LogP-0.32
Rot. Bonds5

About 1-methyl-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfonyl]piperazine

1-methyl-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfonyl]piperazine (PubChem CID 73331933) has the molecular formula C11H19N5O4S and a molecular weight of 317.37 g/mol. Its IUPAC name is 1-methyl-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfonyl]piperazine.

Molecular Properties

Compound Name1-methyl-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfonyl]piperazine
PubChem CID73331933
Molecular FormulaC11H19N5O4S
Molecular Weight317.37 g/mol
Exact Mass317.12
IUPAC Name1-methyl-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfonyl]piperazine
SMILESCc1ncc([N+](=O)[O-])n1CCS(=O)(=O)N1CCN(C)CC1
InChIInChI=1S/C11H19N5O4S/c1-10-12-9-11(16(17)18)15(10)7-8-21(19,20)14-5-3-13(2)4-6-14/h9H,3-8H2,1-2H3
InChIKeyDLBMYSQRFTYDOE-UHFFFAOYSA-N
XLogP-0.32
TPSA101.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 5-0.32
H-Bond Donors ≤ 50
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

Tinidazole
CID 5479
1H-Imidazole, 1-(2-(ethylsulfonyl)ethyl)-2-methyl-4-nitro-
CID 33007
2-(2-Methyl-5-nitroimidazol-1-yl)ethanesulfonamide
CID 164627370
2-(2-Methyl-5-nitro-1-imidazolyl)ethyl methanesulfonate
CID 93141
2-(2-Methyl-5-nitroimidazol-1-yl)ethyl 4-methylpiperazine-1-carbodithioate
CID 21541217
2-(2-methyl-5-nitroimidazol-1-yl)ethyl N,N-diethylcarbamodithioate
CID 45112689
Piperazine, 1-methyl-4-((1-methyl-5-nitro-1H-imidazol-2-yl)methyl)-
CID 94567
2-methyl-1-(2-(methylsulfonyl)ethyl)-5-nitro-1H-imidazole
CID 9991582
N-(2-methoxyethyl)-2-(2-methyl-5-nitroimidazol-1-yl)ethanesulfonamide
CID 73331784
N-(2-hydroxyethyl)-2-(2-methyl-5-nitroimidazol-1-yl)ethanesulfonamide
CID 73331786
4-[2-(2-Methyl-5-nitroimidazol-1-yl)ethylsulfonyl]morpholine
CID 73331787
2-(2-methyl-5-nitroimidazol-1-yl)-N-(2-pyrrolidin-1-ylethyl)ethanesulfonamide
CID 73331788

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfonyl]piperazine?
The IUPAC name of 1-methyl-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfonyl]piperazine (CID 73331933) is 1-methyl-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfonyl]piperazine.
What is the SMILES notation for 1-methyl-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfonyl]piperazine?
The canonical SMILES for 1-methyl-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfonyl]piperazine is Cc1ncc([N+](=O)[O-])n1CCS(=O)(=O)N1CCN(C)CC1.
What is the InChIKey of 1-methyl-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfonyl]piperazine?
The InChIKey is DLBMYSQRFTYDOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5O4S/c1-10-12-9-11(16(17)18)15(10)7-8-21(19,20)14-5-3-13(2)4-6-14/h9H,3-8H2,1-2H3.
What are the key properties of 1-methyl-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfonyl]piperazine?
1-methyl-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfonyl]piperazine has a molecular weight of 317.37 g/mol, XLogP of -0.32, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfonyl]piperazine is sourced from PubChem (CID 73331933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).