N-benzyl-1-(4-nitrophenyl)sulfonylpiperidine-4-carboxamide

C19H21N3O5S — CID 26532268

IUPACN-benzyl-1-(4-nitrophenyl)sulfonylpiperidine-4-carboxamide
SMILESO=C(NCc1ccccc1)C1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C19H21N3O5S/c23-19(20-14-15-4-2-1-3-5-15)16-10-12-21(13-11-16)28(26,27)18-8-6-17(7-9-18)22(24)25/h1-9,16H,10-14H2,(H,20,23)
InChIKeyJBOWSFYUGXLDQC-UHFFFAOYSA-N
MW403.46 g/mol
LogP2.31
Rot. Bonds6

About N-benzyl-1-(4-nitrophenyl)sulfonylpiperidine-4-carboxamide

N-benzyl-1-(4-nitrophenyl)sulfonylpiperidine-4-carboxamide (PubChem CID 26532268) has the molecular formula C19H21N3O5S and a molecular weight of 403.46 g/mol. Its IUPAC name is N-benzyl-1-(4-nitrophenyl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-1-(4-nitrophenyl)sulfonylpiperidine-4-carboxamide
PubChem CID26532268
Molecular FormulaC19H21N3O5S
Molecular Weight403.46 g/mol
Exact Mass403.12
IUPAC NameN-benzyl-1-(4-nitrophenyl)sulfonylpiperidine-4-carboxamide
SMILESO=C(NCc1ccccc1)C1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C19H21N3O5S/c23-19(20-14-15-4-2-1-3-5-15)16-10-12-21(13-11-16)28(26,27)18-8-6-17(7-9-18)22(24)25/h1-9,16H,10-14H2,(H,20,23)
InChIKeyJBOWSFYUGXLDQC-UHFFFAOYSA-N
XLogP2.31
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-benzyl-1-(4-nitrophenyl)sulfonylpiperidine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-(4-nitrophenyl)sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-benzyl-1-(4-nitrophenyl)sulfonylpiperidine-4-carboxamide (CID 26532268) is N-benzyl-1-(4-nitrophenyl)sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-benzyl-1-(4-nitrophenyl)sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-benzyl-1-(4-nitrophenyl)sulfonylpiperidine-4-carboxamide is O=C(NCc1ccccc1)C1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of N-benzyl-1-(4-nitrophenyl)sulfonylpiperidine-4-carboxamide?
The InChIKey is JBOWSFYUGXLDQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5S/c23-19(20-14-15-4-2-1-3-5-15)16-10-12-21(13-11-16)28(26,27)18-8-6-17(7-9-18)22(24)25/h1-9,16H,10-14H2,(H,20,23).
What are the key properties of N-benzyl-1-(4-nitrophenyl)sulfonylpiperidine-4-carboxamide?
N-benzyl-1-(4-nitrophenyl)sulfonylpiperidine-4-carboxamide has a molecular weight of 403.46 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-(4-nitrophenyl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 26532268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).