3-nitro-2-[[5-[4-(3-nitroanilino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide

C23H23N5O7S2 — CID 142776647

IUPAC3-nitro-2-[[5-[4-(3-nitroanilino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
SMILESNC(=O)c1cccc([N+](=O)[O-])c1Cc1ccc(S(=O)(=O)N2CCC(Nc3cccc([N+](=O)[O-])c3)CC2)s1
InChIInChI=1S/C23H23N5O7S2/c24-23(29)19-5-2-6-21(28(32)33)20(19)14-18-7-8-22(36-18)37(34,35)26-11-9-15(10-12-26)25-16-3-1-4-17(13-16)27(30)31/h1-8,13,15,25H,9-12,14H2,(H2,24,29)
InChIKeyCQEHIFNZGJRIIZ-UHFFFAOYSA-N
MW545.60 g/mol
LogP3.52
Rot. Bonds9

About 3-nitro-2-[[5-[4-(3-nitroanilino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide

3-nitro-2-[[5-[4-(3-nitroanilino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide (PubChem CID 142776647) has the molecular formula C23H23N5O7S2 and a molecular weight of 545.60 g/mol. Its IUPAC name is 3-nitro-2-[[5-[4-(3-nitroanilino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide.

Molecular Properties

Compound Name3-nitro-2-[[5-[4-(3-nitroanilino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
PubChem CID142776647
Molecular FormulaC23H23N5O7S2
Molecular Weight545.60 g/mol
Exact Mass545.10
IUPAC Name3-nitro-2-[[5-[4-(3-nitroanilino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
SMILESNC(=O)c1cccc([N+](=O)[O-])c1Cc1ccc(S(=O)(=O)N2CCC(Nc3cccc([N+](=O)[O-])c3)CC2)s1
InChIInChI=1S/C23H23N5O7S2/c24-23(29)19-5-2-6-21(28(32)33)20(19)14-18-7-8-22(36-18)37(34,35)26-11-9-15(10-12-26)25-16-3-1-4-17(13-16)27(30)31/h1-8,13,15,25H,9-12,14H2,(H2,24,29)
InChIKeyCQEHIFNZGJRIIZ-UHFFFAOYSA-N
XLogP3.52
TPSA178.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.60
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 3-nitro-2-[[5-[4-(3-nitroanilino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide?
The IUPAC name of 3-nitro-2-[[5-[4-(3-nitroanilino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide (CID 142776647) is 3-nitro-2-[[5-[4-(3-nitroanilino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide.
What is the SMILES notation for 3-nitro-2-[[5-[4-(3-nitroanilino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide?
The canonical SMILES for 3-nitro-2-[[5-[4-(3-nitroanilino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide is NC(=O)c1cccc([N+](=O)[O-])c1Cc1ccc(S(=O)(=O)N2CCC(Nc3cccc([N+](=O)[O-])c3)CC2)s1.
What is the InChIKey of 3-nitro-2-[[5-[4-(3-nitroanilino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide?
The InChIKey is CQEHIFNZGJRIIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O7S2/c24-23(29)19-5-2-6-21(28(32)33)20(19)14-18-7-8-22(36-18)37(34,35)26-11-9-15(10-12-26)25-16-3-1-4-17(13-16)27(30)31/h1-8,13,15,25H,9-12,14H2,(H2,24,29).
What are the key properties of 3-nitro-2-[[5-[4-(3-nitroanilino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide?
3-nitro-2-[[5-[4-(3-nitroanilino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide has a molecular weight of 545.60 g/mol, XLogP of 3.52, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-2-[[5-[4-(3-nitroanilino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide is sourced from PubChem (CID 142776647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).