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'}

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Related Compounds

1-[(4-Methyl-3-nitrophenyl)sulfonyl]piperidine-4-carboxamide
CID 2836756
N-[4-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]sulfonylphenyl]acetamide
CID 1339985
N-[2-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]ethyl]-N'-phenyloxamide
CID 2883755
N-benzyl-1-((4-(2-oxopyrrolidin-1-yl)phenyl)sulfonyl)piperidine-4-carboxamide
CID 17585685
(E)-N-[4-(cycloheptylsulfamoyl)phenyl]-N-methyl-3-(4-nitrophenyl)prop-2-enamide
CID 15049733
N-(3-oxo-3-{[3-(trifluoromethyl)phenyl]amino}propyl)-1-(phenylsulfonyl)piperidine-4-carboxamide
CID 17584548
1-[4-(4-Nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylethanone
CID 1151501
(E)-3-(2-nitrophenyl)-N-[(4-sulfamoylphenyl)methyl]prop-2-enamide
CID 1307982
(E)-3-(4-nitrophenyl)-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide
CID 1308682
2-(2-nitrophenyl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 1346615
N-[4-(butylsulfamoyl)phenyl]-2-(2-nitrophenyl)acetamide
CID 2187430
[1-(4-Nitrophenyl)sulfonylpiperidin-3-yl]-piperidin-1-ylmethanone
CID 2933876

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).