1-[2-nitro-4-(3-nitrophenyl)sulfonylphenyl]piperidine

C17H17N3O6S — CID 2836148

IUPAC1-[2-nitro-4-(3-nitrophenyl)sulfonylphenyl]piperidine
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C17H17N3O6S/c21-19(22)13-5-4-6-14(11-13)27(25,26)15-7-8-16(17(12-15)20(23)24)18-9-2-1-3-10-18/h4-8,11-12H,1-3,9-10H2
InChIKeyMGCVKYONTPTAFN-UHFFFAOYSA-N
MW391.41 g/mol
LogP3.33
Rot. Bonds5

About 1-[2-nitro-4-(3-nitrophenyl)sulfonylphenyl]piperidine

1-[2-nitro-4-(3-nitrophenyl)sulfonylphenyl]piperidine (PubChem CID 2836148) has the molecular formula C17H17N3O6S and a molecular weight of 391.41 g/mol. Its IUPAC name is 1-[2-nitro-4-(3-nitrophenyl)sulfonylphenyl]piperidine.

Molecular Properties

Compound Name1-[2-nitro-4-(3-nitrophenyl)sulfonylphenyl]piperidine
PubChem CID2836148
Molecular FormulaC17H17N3O6S
Molecular Weight391.41 g/mol
Exact Mass391.08
IUPAC Name1-[2-nitro-4-(3-nitrophenyl)sulfonylphenyl]piperidine
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C17H17N3O6S/c21-19(22)13-5-4-6-14(11-13)27(25,26)15-7-8-16(17(12-15)20(23)24)18-9-2-1-3-10-18/h4-8,11-12H,1-3,9-10H2
InChIKeyMGCVKYONTPTAFN-UHFFFAOYSA-N
XLogP3.33
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.41
LogP ≤ 53.33
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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Frequently Asked Questions

What is the IUPAC name of 1-[2-nitro-4-(3-nitrophenyl)sulfonylphenyl]piperidine?
The IUPAC name of 1-[2-nitro-4-(3-nitrophenyl)sulfonylphenyl]piperidine (CID 2836148) is 1-[2-nitro-4-(3-nitrophenyl)sulfonylphenyl]piperidine.
What is the SMILES notation for 1-[2-nitro-4-(3-nitrophenyl)sulfonylphenyl]piperidine?
The canonical SMILES for 1-[2-nitro-4-(3-nitrophenyl)sulfonylphenyl]piperidine is O=[N+]([O-])c1cccc(S(=O)(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)c1.
What is the InChIKey of 1-[2-nitro-4-(3-nitrophenyl)sulfonylphenyl]piperidine?
The InChIKey is MGCVKYONTPTAFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O6S/c21-19(22)13-5-4-6-14(11-13)27(25,26)15-7-8-16(17(12-15)20(23)24)18-9-2-1-3-10-18/h4-8,11-12H,1-3,9-10H2.
What are the key properties of 1-[2-nitro-4-(3-nitrophenyl)sulfonylphenyl]piperidine?
1-[2-nitro-4-(3-nitrophenyl)sulfonylphenyl]piperidine has a molecular weight of 391.41 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-nitro-4-(3-nitrophenyl)sulfonylphenyl]piperidine is sourced from PubChem (CID 2836148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).