4-benzyl-1-(2-methyl-3-nitrophenyl)sulfonylpiperidine

C19H22N2O4S — CID 46573482

IUPAC4-benzyl-1-(2-methyl-3-nitrophenyl)sulfonylpiperidine
SMILESCc1c([N+](=O)[O-])cccc1S(=O)(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C19H22N2O4S/c1-15-18(21(22)23)8-5-9-19(15)26(24,25)20-12-10-17(11-13-20)14-16-6-3-2-4-7-16/h2-9,17H,10-14H2,1H3
InChIKeySUWDJWBCVLCPMG-UHFFFAOYSA-N
MW374.46 g/mol
LogP3.55
Rot. Bonds5

About 4-benzyl-1-(2-methyl-3-nitrophenyl)sulfonylpiperidine

4-benzyl-1-(2-methyl-3-nitrophenyl)sulfonylpiperidine (PubChem CID 46573482) has the molecular formula C19H22N2O4S and a molecular weight of 374.46 g/mol. Its IUPAC name is 4-benzyl-1-(2-methyl-3-nitrophenyl)sulfonylpiperidine.

Molecular Properties

Compound Name4-benzyl-1-(2-methyl-3-nitrophenyl)sulfonylpiperidine
PubChem CID46573482
Molecular FormulaC19H22N2O4S
Molecular Weight374.46 g/mol
Exact Mass374.13
IUPAC Name4-benzyl-1-(2-methyl-3-nitrophenyl)sulfonylpiperidine
SMILESCc1c([N+](=O)[O-])cccc1S(=O)(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C19H22N2O4S/c1-15-18(21(22)23)8-5-9-19(15)26(24,25)20-12-10-17(11-13-20)14-16-6-3-2-4-7-16/h2-9,17H,10-14H2,1H3
InChIKeySUWDJWBCVLCPMG-UHFFFAOYSA-N
XLogP3.55
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-yl]methanamine
CID 43605350
4-methyl-1-(2-methyl-3-nitrophenyl)sulfonylpiperidine
CID 35295727
N-[[1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride
CID 119990524
N-[1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-yl]ethanesulfonamide
CID 39659066
(3R)-1-(2-methyl-3-nitrophenyl)sulfonylpyrrolidin-3-ol
CID 66291461
4-benzyl-1-(4-methoxy-3-nitrophenyl)sulfonylpiperidine
CID 2916851
4-methyl-1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-3-ol
CID 103896782
3-[1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride
CID 119992677
4-benzyl-1-(2-nitrophenyl)piperidine
CID 7923050
4-methylsulfonyl-1-(2-nitrophenyl)sulfonylpiperidine
CID 90585229
4-[(2-methylimidazol-1-yl)methyl]-1-(2-nitrophenyl)sulfonylpiperidine
CID 90494802
(4S)-4-benzyl-3-[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]-1,3-oxazolidin-2-one
CID 74226305

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1-(2-methyl-3-nitrophenyl)sulfonylpiperidine?
The IUPAC name of 4-benzyl-1-(2-methyl-3-nitrophenyl)sulfonylpiperidine (CID 46573482) is 4-benzyl-1-(2-methyl-3-nitrophenyl)sulfonylpiperidine.
What is the SMILES notation for 4-benzyl-1-(2-methyl-3-nitrophenyl)sulfonylpiperidine?
The canonical SMILES for 4-benzyl-1-(2-methyl-3-nitrophenyl)sulfonylpiperidine is Cc1c([N+](=O)[O-])cccc1S(=O)(=O)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 4-benzyl-1-(2-methyl-3-nitrophenyl)sulfonylpiperidine?
The InChIKey is SUWDJWBCVLCPMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4S/c1-15-18(21(22)23)8-5-9-19(15)26(24,25)20-12-10-17(11-13-20)14-16-6-3-2-4-7-16/h2-9,17H,10-14H2,1H3.
What are the key properties of 4-benzyl-1-(2-methyl-3-nitrophenyl)sulfonylpiperidine?
4-benzyl-1-(2-methyl-3-nitrophenyl)sulfonylpiperidine has a molecular weight of 374.46 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1-(2-methyl-3-nitrophenyl)sulfonylpiperidine is sourced from PubChem (CID 46573482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).