1-[2-(5-methyl-2-nitrophenoxy)-5-nitrophenyl]sulfonylpiperazine

C17H18N4O7S — CID 59260842

IUPAC1-[2-(5-methyl-2-nitrophenoxy)-5-nitrophenyl]sulfonylpiperazine
SMILESCc1ccc([N+](=O)[O-])c(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCNCC2)c1
InChIInChI=1S/C17H18N4O7S/c1-12-2-4-14(21(24)25)16(10-12)28-15-5-3-13(20(22)23)11-17(15)29(26,27)19-8-6-18-7-9-19/h2-5,10-11,18H,6-9H2,1H3
InChIKeyXTXWURBRDIOANV-UHFFFAOYSA-N
MW422.42 g/mol
LogP2.20
Rot. Bonds6

About 1-[2-(5-methyl-2-nitrophenoxy)-5-nitrophenyl]sulfonylpiperazine

1-[2-(5-methyl-2-nitrophenoxy)-5-nitrophenyl]sulfonylpiperazine (PubChem CID 59260842) has the molecular formula C17H18N4O7S and a molecular weight of 422.42 g/mol. Its IUPAC name is 1-[2-(5-methyl-2-nitrophenoxy)-5-nitrophenyl]sulfonylpiperazine.

Molecular Properties

Compound Name1-[2-(5-methyl-2-nitrophenoxy)-5-nitrophenyl]sulfonylpiperazine
PubChem CID59260842
Molecular FormulaC17H18N4O7S
Molecular Weight422.42 g/mol
Exact Mass422.09
IUPAC Name1-[2-(5-methyl-2-nitrophenoxy)-5-nitrophenyl]sulfonylpiperazine
SMILESCc1ccc([N+](=O)[O-])c(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCNCC2)c1
InChIInChI=1S/C17H18N4O7S/c1-12-2-4-14(21(24)25)16(10-12)28-15-5-3-13(20(22)23)11-17(15)29(26,27)19-8-6-18-7-9-19/h2-5,10-11,18H,6-9H2,1H3
InChIKeyXTXWURBRDIOANV-UHFFFAOYSA-N
XLogP2.20
TPSA144.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.42
LogP ≤ 52.20
H-Bond Donors ≤ 51
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-[2-(3,5-dimethylphenoxy)-5-nitrophenyl]sulfonylpiperazine
CID 59260765
3-(4-nitro-2-piperazin-1-ylsulfonylphenoxy)aniline
CID 59260778
N-(4-methylphenyl)-4-nitro-2-piperazin-1-ylsulfonylaniline;hydrochloride
CID 172868023
1-(2-methyl-4-nitrophenyl)sulfonyl-1,4-diazepane;hydrochloride
CID 119963542
[4-[2-(2,5-dimethylphenoxy)-5-nitrophenyl]sulfonylpiperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 68516324
4-[2-(4-chloro-2-nitrophenoxy)-5-nitrophenyl]sulfonylmorpholine
CID 24507974
2-(2-methoxy-5-nitrophenyl)sulfonyl-2,8-diazaspiro[4.5]decane
CID 120718692
1-(2-ethyl-5-nitrophenyl)sulfonyl-1,4-diazepane
CID 119963612
1-[2-(3,5-dimethylphenoxy)-5-nitrophenyl]sulfonyl-N,N-dimethylpiperidin-4-amine
CID 59260755
2-(2-chloro-5-methylphenoxy)-5-nitrobenzenesulfonamide
CID 4851626
1-(2-fluoro-5-nitrophenyl)sulfonyl-1,4-diazepane
CID 43255319
1-cyclohexyl-4-[2-(2,5-dimethylphenoxy)-5-nitrophenyl]sulfonylpiperazine;1-[2-(2,5-dichlorophenyl)sulfanyl-5-nitrophenyl]sulfonylpiperazine;4-[2-(2,5-dichlorophenyl)sulfanyl-5-nitrophenyl]sulfonylpiperazin-2-one;1-[2-(2,5-dimethylphenyl)sulfanyl-5-nitrophenyl]sulfonylpiperazine;4-[2-(2,5-dimethylphenyl)sulfanyl-5-nitrophenyl]sulfonylpiperazin-2-one
CID 161297438

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-methyl-2-nitrophenoxy)-5-nitrophenyl]sulfonylpiperazine?
The IUPAC name of 1-[2-(5-methyl-2-nitrophenoxy)-5-nitrophenyl]sulfonylpiperazine (CID 59260842) is 1-[2-(5-methyl-2-nitrophenoxy)-5-nitrophenyl]sulfonylpiperazine.
What is the SMILES notation for 1-[2-(5-methyl-2-nitrophenoxy)-5-nitrophenyl]sulfonylpiperazine?
The canonical SMILES for 1-[2-(5-methyl-2-nitrophenoxy)-5-nitrophenyl]sulfonylpiperazine is Cc1ccc([N+](=O)[O-])c(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCNCC2)c1.
What is the InChIKey of 1-[2-(5-methyl-2-nitrophenoxy)-5-nitrophenyl]sulfonylpiperazine?
The InChIKey is XTXWURBRDIOANV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O7S/c1-12-2-4-14(21(24)25)16(10-12)28-15-5-3-13(20(22)23)11-17(15)29(26,27)19-8-6-18-7-9-19/h2-5,10-11,18H,6-9H2,1H3.
What are the key properties of 1-[2-(5-methyl-2-nitrophenoxy)-5-nitrophenyl]sulfonylpiperazine?
1-[2-(5-methyl-2-nitrophenoxy)-5-nitrophenyl]sulfonylpiperazine has a molecular weight of 422.42 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-methyl-2-nitrophenoxy)-5-nitrophenyl]sulfonylpiperazine is sourced from PubChem (CID 59260842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).