(4-methylpiperidin-1-yl)-[1-(3-nitrophenyl)sulfonylpiperidin-2-yl]methanone

C18H25N3O5S — CID 2927664

IUPAC(4-methylpiperidin-1-yl)-[1-(3-nitrophenyl)sulfonylpiperidin-2-yl]methanone
SMILESCC1CCN(C(=O)C2CCCCN2S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C18H25N3O5S/c1-14-8-11-19(12-9-14)18(22)17-7-2-3-10-20(17)27(25,26)16-6-4-5-15(13-16)21(23)24/h4-6,13-14,17H,2-3,7-12H2,1H3
InChIKeyAHYSZZFPKMMMQH-UHFFFAOYSA-N
MW395.48 g/mol
LogP2.40
Rot. Bonds4

About (4-methylpiperidin-1-yl)-[1-(3-nitrophenyl)sulfonylpiperidin-2-yl]methanone

(4-methylpiperidin-1-yl)-[1-(3-nitrophenyl)sulfonylpiperidin-2-yl]methanone (PubChem CID 2927664) has the molecular formula C18H25N3O5S and a molecular weight of 395.48 g/mol. Its IUPAC name is (4-methylpiperidin-1-yl)-[1-(3-nitrophenyl)sulfonylpiperidin-2-yl]methanone.

Molecular Properties

Compound Name(4-methylpiperidin-1-yl)-[1-(3-nitrophenyl)sulfonylpiperidin-2-yl]methanone
PubChem CID2927664
Molecular FormulaC18H25N3O5S
Molecular Weight395.48 g/mol
Exact Mass395.15
IUPAC Name(4-methylpiperidin-1-yl)-[1-(3-nitrophenyl)sulfonylpiperidin-2-yl]methanone
SMILESCC1CCN(C(=O)C2CCCCN2S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C18H25N3O5S/c1-14-8-11-19(12-9-14)18(22)17-7-2-3-10-20(17)27(25,26)16-6-4-5-15(13-16)21(23)24/h4-6,13-14,17H,2-3,7-12H2,1H3
InChIKeyAHYSZZFPKMMMQH-UHFFFAOYSA-N
XLogP2.40
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 52.40
H-Bond Donors ≤ 50
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-(4-Nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylethanone
CID 1151501
1-[(2-Nitrophenyl)sulfonyl]-2-(1-piperidinylcarbonyl)piperidine
CID 2929456
1-[(4-Nitrophenyl)sulfonyl]-3-(1-piperidinylcarbonyl)piperidine
CID 2933876
Cyclohexanecarboxylic acid [1-(3-nitro-benzenesulfonyl)-piperidin-4-yl]-amide
CID 3218809
Morpholin-4-yl-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]methanone
CID 3230698
4-[1-(2-Nitrobenzenesulfonyl)piperidine-2-carbonyl]morpholine
CID 5211583
[1-(2-Nitrophenyl)sulfonylpiperidin-2-yl]-pyrrolidin-1-ylmethanone
CID 5226509
N-cycloheptyl-1-(3-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 57400244
N-cyclohexyl-N-methyl-1-(2-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 1535360
4-[(3-Nitrophenyl)sulfonyl]piperazinyl piperidyl ketone
CID 2946574
1-Cyclohexanecarbonyl-4-(3-nitrobenzenesulfonyl)piperazine
CID 16004176
Cyclobutyl-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 8924267

Frequently Asked Questions

What is the IUPAC name of (4-methylpiperidin-1-yl)-[1-(3-nitrophenyl)sulfonylpiperidin-2-yl]methanone?
The IUPAC name of (4-methylpiperidin-1-yl)-[1-(3-nitrophenyl)sulfonylpiperidin-2-yl]methanone (CID 2927664) is (4-methylpiperidin-1-yl)-[1-(3-nitrophenyl)sulfonylpiperidin-2-yl]methanone.
What is the SMILES notation for (4-methylpiperidin-1-yl)-[1-(3-nitrophenyl)sulfonylpiperidin-2-yl]methanone?
The canonical SMILES for (4-methylpiperidin-1-yl)-[1-(3-nitrophenyl)sulfonylpiperidin-2-yl]methanone is CC1CCN(C(=O)C2CCCCN2S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of (4-methylpiperidin-1-yl)-[1-(3-nitrophenyl)sulfonylpiperidin-2-yl]methanone?
The InChIKey is AHYSZZFPKMMMQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O5S/c1-14-8-11-19(12-9-14)18(22)17-7-2-3-10-20(17)27(25,26)16-6-4-5-15(13-16)21(23)24/h4-6,13-14,17H,2-3,7-12H2,1H3.
What are the key properties of (4-methylpiperidin-1-yl)-[1-(3-nitrophenyl)sulfonylpiperidin-2-yl]methanone?
(4-methylpiperidin-1-yl)-[1-(3-nitrophenyl)sulfonylpiperidin-2-yl]methanone has a molecular weight of 395.48 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylpiperidin-1-yl)-[1-(3-nitrophenyl)sulfonylpiperidin-2-yl]methanone is sourced from PubChem (CID 2927664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).