1-[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]piperidine-4-carboxamide

C20H22N4O6S — CID 2178025

IUPAC1-[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(C(=O)CN(c2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C20H22N4O6S/c21-20(26)15-9-11-22(12-10-15)19(25)14-23(16-5-4-6-17(13-16)24(27)28)31(29,30)18-7-2-1-3-8-18/h1-8,13,15H,9-12,14H2,(H2,21,26)
InChIKeyFEJZMFARDIDNGI-UHFFFAOYSA-N
MW446.49 g/mol
LogP1.51
Rot. Bonds7

About 1-[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]piperidine-4-carboxamide

1-[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]piperidine-4-carboxamide (PubChem CID 2178025) has the molecular formula C20H22N4O6S and a molecular weight of 446.49 g/mol. Its IUPAC name is 1-[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]piperidine-4-carboxamide
PubChem CID2178025
Molecular FormulaC20H22N4O6S
Molecular Weight446.49 g/mol
Exact Mass446.13
IUPAC Name1-[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(C(=O)CN(c2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C20H22N4O6S/c21-20(26)15-9-11-22(12-10-15)19(25)14-23(16-5-4-6-17(13-16)24(27)28)31(29,30)18-7-2-1-3-8-18/h1-8,13,15H,9-12,14H2,(H2,21,26)
InChIKeyFEJZMFARDIDNGI-UHFFFAOYSA-N
XLogP1.51
TPSA143.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]piperidine-4-carboxamide?
The IUPAC name of 1-[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]piperidine-4-carboxamide (CID 2178025) is 1-[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]piperidine-4-carboxamide is NC(=O)C1CCN(C(=O)CN(c2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 1-[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]piperidine-4-carboxamide?
The InChIKey is FEJZMFARDIDNGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O6S/c21-20(26)15-9-11-22(12-10-15)19(25)14-23(16-5-4-6-17(13-16)24(27)28)31(29,30)18-7-2-1-3-8-18/h1-8,13,15H,9-12,14H2,(H2,21,26).
What are the key properties of 1-[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]piperidine-4-carboxamide?
1-[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]piperidine-4-carboxamide has a molecular weight of 446.49 g/mol, XLogP of 1.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]piperidine-4-carboxamide is sourced from PubChem (CID 2178025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).