1-(benzenesulfonyl)-4-(3-methyl-5-nitroimidazol-4-yl)piperazine

C14H17N5O4S — CID 18199910

IUPAC1-(benzenesulfonyl)-4-(3-methyl-5-nitroimidazol-4-yl)piperazine
SMILESCn1cnc([N+](=O)[O-])c1N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C14H17N5O4S/c1-16-11-15-13(19(20)21)14(16)17-7-9-18(10-8-17)24(22,23)12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3
InChIKeyZGHABTKJXNPZAV-UHFFFAOYSA-N
MW351.39 g/mol
LogP0.84
Rot. Bonds4

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

1-(benzenesulfonyl)-4-(3-methyl-5-nitroimidazol-4-yl)piperazine (PubChem CID 18199910) has the molecular formula C14H17N5O4S and a molecular weight of 351.39 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-4-(3-methyl-5-nitroimidazol-4-yl)piperazine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-4-(3-methyl-5-nitroimidazol-4-yl)piperazine
PubChem CID18199910
Molecular FormulaC14H17N5O4S
Molecular Weight351.39 g/mol
Exact Mass351.10
IUPAC Name1-(benzenesulfonyl)-4-(3-methyl-5-nitroimidazol-4-yl)piperazine
SMILESCn1cnc([N+](=O)[O-])c1N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C14H17N5O4S/c1-16-11-15-13(19(20)21)14(16)17-7-9-18(10-8-17)24(22,23)12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3
InChIKeyZGHABTKJXNPZAV-UHFFFAOYSA-N
XLogP0.84
TPSA101.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.39
LogP ≤ 50.84
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

1-(4-ethoxyphenyl)sulfonyl-4-(3-methyl-5-nitroimidazol-4-yl)piperazine
CID 18095194
1-(4,5-dimethoxy-2-methylphenyl)sulfonyl-4-(3-methyl-5-nitroimidazol-4-yl)piperazine
CID 34095651
1-(3-methyl-5-nitroimidazol-4-yl)-N-phenylpiperidine-4-carboxamide
CID 18095914
1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidin-3-one
CID 130898678
4-[[4-(3-methyl-5-nitroimidazol-4-yl)piperazin-1-yl]methyl]-2-phenyl-1,3-thiazole
CID 18131838
1-(azetidin-3-yl)-4-(3-methyl-5-nitroimidazol-4-yl)piperazine
CID 66201823
2-[4-(benzenesulfonyl)piperazin-1-yl]-5-nitrobenzonitrile
CID 4314377
1-(3-methyl-5-nitroimidazol-4-yl)-N-phenylpiperidine-3-carboxamide
CID 18125436
4-[4-(benzenesulfonyl)piperazin-1-yl]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 26943074
3-[4-(benzenesulfonyl)piperazin-1-yl]-6-pyrrolidin-1-ylpyridazine
CID 7287685
5-(benzenesulfonyl)-3-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine
CID 110872676
3-amino-1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidine-3-carboxylic acid
CID 107325469

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-4-(3-methyl-5-nitroimidazol-4-yl)piperazine?
The IUPAC name of 1-(benzenesulfonyl)-4-(3-methyl-5-nitroimidazol-4-yl)piperazine (CID 18199910) is 1-(benzenesulfonyl)-4-(3-methyl-5-nitroimidazol-4-yl)piperazine.
What is the SMILES notation for 1-(benzenesulfonyl)-4-(3-methyl-5-nitroimidazol-4-yl)piperazine?
The canonical SMILES for 1-(benzenesulfonyl)-4-(3-methyl-5-nitroimidazol-4-yl)piperazine is Cn1cnc([N+](=O)[O-])c1N1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 1-(benzenesulfonyl)-4-(3-methyl-5-nitroimidazol-4-yl)piperazine?
The InChIKey is ZGHABTKJXNPZAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O4S/c1-16-11-15-13(19(20)21)14(16)17-7-9-18(10-8-17)24(22,23)12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3.
What are the key properties of 1-(benzenesulfonyl)-4-(3-methyl-5-nitroimidazol-4-yl)piperazine?
1-(benzenesulfonyl)-4-(3-methyl-5-nitroimidazol-4-yl)piperazine has a molecular weight of 351.39 g/mol, XLogP of 0.84, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-4-(3-methyl-5-nitroimidazol-4-yl)piperazine is sourced from PubChem (CID 18199910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).