4-benzyl-1-(4-methoxy-3-nitrophenyl)sulfonylpiperidine

C19H22N2O5S — CID 2916851

IUPAC4-benzyl-1-(4-methoxy-3-nitrophenyl)sulfonylpiperidine
SMILESCOc1ccc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H22N2O5S/c1-26-19-8-7-17(14-18(19)21(22)23)27(24,25)20-11-9-16(10-12-20)13-15-5-3-2-4-6-15/h2-8,14,16H,9-13H2,1H3
InChIKeyKHSWBBCQMHFAOV-UHFFFAOYSA-N
MW390.46 g/mol
LogP3.25
Rot. Bonds6

About 4-benzyl-1-(4-methoxy-3-nitrophenyl)sulfonylpiperidine

4-benzyl-1-(4-methoxy-3-nitrophenyl)sulfonylpiperidine (PubChem CID 2916851) has the molecular formula C19H22N2O5S and a molecular weight of 390.46 g/mol. Its IUPAC name is 4-benzyl-1-(4-methoxy-3-nitrophenyl)sulfonylpiperidine.

Molecular Properties

Compound Name4-benzyl-1-(4-methoxy-3-nitrophenyl)sulfonylpiperidine
PubChem CID2916851
Molecular FormulaC19H22N2O5S
Molecular Weight390.46 g/mol
Exact Mass390.12
IUPAC Name4-benzyl-1-(4-methoxy-3-nitrophenyl)sulfonylpiperidine
SMILESCOc1ccc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H22N2O5S/c1-26-19-8-7-17(14-18(19)21(22)23)27(24,25)20-11-9-16(10-12-20)13-15-5-3-2-4-6-15/h2-8,14,16H,9-13H2,1H3
InChIKeyKHSWBBCQMHFAOV-UHFFFAOYSA-N
XLogP3.25
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 53.25
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

4-benzyl-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine
CID 1254760
N-[[1-(4-methoxy-3-nitrophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine
CID 119990728
1-(4-methoxy-3-nitrophenyl)sulfonyl-N-methylpyrrolidin-3-amine
CID 115300359
1-[5-(4-benzylpiperidin-1-yl)sulfonyl-2-methoxyphenyl]pyrrolidin-2-one
CID 92685712
4-benzyl-1-(2-methyl-3-nitrophenyl)sulfonylpiperidine
CID 46573482
1-[(3-fluorophenyl)methyl]-4-(4-methoxy-3-nitrophenyl)sulfonylpiperazine
CID 46809767
4-(cyclopropylmethyl)-1-methoxy-2-nitrobenzene
CID 11735902
1-(4-methoxy-3-nitrophenyl)sulfonyl-4-pyrrolidin-2-ylpiperidine;hydrochloride
CID 120714407
4-benzyl-1-(5-chloro-2-methoxyphenyl)sulfonylpiperidine
CID 1106586
1-[4-[5-(4-benzylpiperidin-1-yl)sulfonyl-2-methoxyphenyl]piperazin-1-yl]-2-methoxyethanone
CID 46088247
1-(4-methoxy-3-nitrophenyl)sulfonylpiperidin-3-ol
CID 43394251
1-[4-(2-fluorophenoxy)-3-nitrophenyl]sulfonyl-4-methylpiperidine
CID 9212946

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1-(4-methoxy-3-nitrophenyl)sulfonylpiperidine?
The IUPAC name of 4-benzyl-1-(4-methoxy-3-nitrophenyl)sulfonylpiperidine (CID 2916851) is 4-benzyl-1-(4-methoxy-3-nitrophenyl)sulfonylpiperidine.
What is the SMILES notation for 4-benzyl-1-(4-methoxy-3-nitrophenyl)sulfonylpiperidine?
The canonical SMILES for 4-benzyl-1-(4-methoxy-3-nitrophenyl)sulfonylpiperidine is COc1ccc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)cc1[N+](=O)[O-].
What is the InChIKey of 4-benzyl-1-(4-methoxy-3-nitrophenyl)sulfonylpiperidine?
The InChIKey is KHSWBBCQMHFAOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5S/c1-26-19-8-7-17(14-18(19)21(22)23)27(24,25)20-11-9-16(10-12-20)13-15-5-3-2-4-6-15/h2-8,14,16H,9-13H2,1H3.
What are the key properties of 4-benzyl-1-(4-methoxy-3-nitrophenyl)sulfonylpiperidine?
4-benzyl-1-(4-methoxy-3-nitrophenyl)sulfonylpiperidine has a molecular weight of 390.46 g/mol, XLogP of 3.25, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1-(4-methoxy-3-nitrophenyl)sulfonylpiperidine is sourced from PubChem (CID 2916851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).