N-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]cyclohexanecarboxamide

C18H25N3O5S — CID 3218809

IUPACN-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]cyclohexanecarboxamide
SMILESO=C(NC1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1)C1CCCCC1
InChIInChI=1S/C18H25N3O5S/c22-18(14-5-2-1-3-6-14)19-15-9-11-20(12-10-15)27(25,26)17-8-4-7-16(13-17)21(23)24/h4,7-8,13-15H,1-3,5-6,9-12H2,(H,19,22)
InChIKeyXLQXYMMVCSDQBH-UHFFFAOYSA-N
MW395.48 g/mol
LogP2.44
Rot. Bonds5

About N-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]cyclohexanecarboxamide

N-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]cyclohexanecarboxamide (PubChem CID 3218809) has the molecular formula C18H25N3O5S and a molecular weight of 395.48 g/mol. Its IUPAC name is N-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]cyclohexanecarboxamide
PubChem CID3218809
Molecular FormulaC18H25N3O5S
Molecular Weight395.48 g/mol
Exact Mass395.15
IUPAC NameN-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]cyclohexanecarboxamide
SMILESO=C(NC1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1)C1CCCCC1
InChIInChI=1S/C18H25N3O5S/c22-18(14-5-2-1-3-6-14)19-15-9-11-20(12-10-15)27(25,26)17-8-4-7-16(13-17)21(23)24/h4,7-8,13-15H,1-3,5-6,9-12H2,(H,19,22)
InChIKeyXLQXYMMVCSDQBH-UHFFFAOYSA-N
XLogP2.44
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 52.44
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-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]cyclohexanecarboxamide 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-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]cyclohexanecarboxamide?
The IUPAC name of N-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]cyclohexanecarboxamide (CID 3218809) is N-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]cyclohexanecarboxamide.
What is the SMILES notation for N-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]cyclohexanecarboxamide?
The canonical SMILES for N-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]cyclohexanecarboxamide is O=C(NC1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1)C1CCCCC1.
What is the InChIKey of N-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]cyclohexanecarboxamide?
The InChIKey is XLQXYMMVCSDQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O5S/c22-18(14-5-2-1-3-6-14)19-15-9-11-20(12-10-15)27(25,26)17-8-4-7-16(13-17)21(23)24/h4,7-8,13-15H,1-3,5-6,9-12H2,(H,19,22).
What are the key properties of N-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]cyclohexanecarboxamide?
N-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]cyclohexanecarboxamide has a molecular weight of 395.48 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]cyclohexanecarboxamide is sourced from PubChem (CID 3218809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).