(4-methylsulfonylpiperidin-1-yl)-(2-nitrophenyl)methanone

C13H16N2O5S — CID 90585114

IUPAC(4-methylsulfonylpiperidin-1-yl)-(2-nitrophenyl)methanone
SMILESCS(=O)(=O)C1CCN(C(=O)c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H16N2O5S/c1-21(19,20)10-6-8-14(9-7-10)13(16)11-4-2-3-5-12(11)15(17)18/h2-5,10H,6-9H2,1H3
InChIKeyBEWRXLYHYNLWHJ-UHFFFAOYSA-N
MW312.35 g/mol
LogP1.24
Rot. Bonds3

About (4-methylsulfonylpiperidin-1-yl)-(2-nitrophenyl)methanone

(4-methylsulfonylpiperidin-1-yl)-(2-nitrophenyl)methanone (PubChem CID 90585114) has the molecular formula C13H16N2O5S and a molecular weight of 312.35 g/mol. Its IUPAC name is (4-methylsulfonylpiperidin-1-yl)-(2-nitrophenyl)methanone.

Molecular Properties

Compound Name(4-methylsulfonylpiperidin-1-yl)-(2-nitrophenyl)methanone
PubChem CID90585114
Molecular FormulaC13H16N2O5S
Molecular Weight312.35 g/mol
Exact Mass312.08
IUPAC Name(4-methylsulfonylpiperidin-1-yl)-(2-nitrophenyl)methanone
SMILESCS(=O)(=O)C1CCN(C(=O)c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H16N2O5S/c1-21(19,20)10-6-8-14(9-7-10)13(16)11-4-2-3-5-12(11)15(17)18/h2-5,10H,6-9H2,1H3
InChIKeyBEWRXLYHYNLWHJ-UHFFFAOYSA-N
XLogP1.24
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 51.24
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'}

Analyze (4-methylsulfonylpiperidin-1-yl)-(2-nitrophenyl)methanone with MolForge

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

Launch Full Analysis

Related Compounds

N-[1-(2-nitrobenzoyl)piperidin-4-yl]benzenesulfonamide
CID 41470065
(4-hydroxy-3-methylpiperidin-1-yl)-(2-nitrophenyl)methanone
CID 114680135
1-(2-nitrobenzoyl)piperidin-4-one
CID 24694101
(3,4-dihydroxypyrrolidin-1-yl)-(2-nitrophenyl)methanone
CID 106671114
(2-nitrophenyl)-piperazin-1-ylmethanone;piperazine
CID 174837455
methyl 1-(2-nitrobenzoyl)pyrrolidine-3-carboxylate
CID 47340240
[3-(aminomethyl)pyrrolidin-1-yl]-(2-nitrophenyl)methanone
CID 55030749
3,9-diazabicyclo[4.2.1]nonan-3-yl-(2-nitrophenyl)methanone
CID 81485768
(3-bromopiperidin-1-yl)-(2-nitrophenyl)methanone
CID 80660570
[3-(2-hydroxyethyl)pyrrolidin-1-yl]-(2-nitrophenyl)methanone
CID 115746394
(4-hydroxyiminopiperidin-1-yl)-(2-nitrophenyl)methanone
CID 24697162
[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-(2-nitrophenyl)methanone
CID 27757654

Frequently Asked Questions

What is the IUPAC name of (4-methylsulfonylpiperidin-1-yl)-(2-nitrophenyl)methanone?
The IUPAC name of (4-methylsulfonylpiperidin-1-yl)-(2-nitrophenyl)methanone (CID 90585114) is (4-methylsulfonylpiperidin-1-yl)-(2-nitrophenyl)methanone.
What is the SMILES notation for (4-methylsulfonylpiperidin-1-yl)-(2-nitrophenyl)methanone?
The canonical SMILES for (4-methylsulfonylpiperidin-1-yl)-(2-nitrophenyl)methanone is CS(=O)(=O)C1CCN(C(=O)c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of (4-methylsulfonylpiperidin-1-yl)-(2-nitrophenyl)methanone?
The InChIKey is BEWRXLYHYNLWHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5S/c1-21(19,20)10-6-8-14(9-7-10)13(16)11-4-2-3-5-12(11)15(17)18/h2-5,10H,6-9H2,1H3.
What are the key properties of (4-methylsulfonylpiperidin-1-yl)-(2-nitrophenyl)methanone?
(4-methylsulfonylpiperidin-1-yl)-(2-nitrophenyl)methanone has a molecular weight of 312.35 g/mol, XLogP of 1.24, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylsulfonylpiperidin-1-yl)-(2-nitrophenyl)methanone is sourced from PubChem (CID 90585114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).