4-(3-methoxyphenyl)-1-(4-methylsulfonyl-2-nitrophenyl)piperidine

C19H22N2O5S — CID 133279380

IUPAC4-(3-methoxyphenyl)-1-(4-methylsulfonyl-2-nitrophenyl)piperidine
SMILESCOc1cccc(C2CCN(c3ccc(S(C)(=O)=O)cc3[N+](=O)[O-])CC2)c1
InChIInChI=1S/C19H22N2O5S/c1-26-16-5-3-4-15(12-16)14-8-10-20(11-9-14)18-7-6-17(27(2,24)25)13-19(18)21(22)23/h3-7,12-14H,8-11H2,1-2H3
InChIKeyIXBJCRWIVIIDHT-UHFFFAOYSA-N
MW390.46 g/mol
LogP3.39
Rot. Bonds5

About 4-(3-methoxyphenyl)-1-(4-methylsulfonyl-2-nitrophenyl)piperidine

4-(3-methoxyphenyl)-1-(4-methylsulfonyl-2-nitrophenyl)piperidine (PubChem CID 133279380) has the molecular formula C19H22N2O5S and a molecular weight of 390.46 g/mol. Its IUPAC name is 4-(3-methoxyphenyl)-1-(4-methylsulfonyl-2-nitrophenyl)piperidine.

Molecular Properties

Compound Name4-(3-methoxyphenyl)-1-(4-methylsulfonyl-2-nitrophenyl)piperidine
PubChem CID133279380
Molecular FormulaC19H22N2O5S
Molecular Weight390.46 g/mol
Exact Mass390.12
IUPAC Name4-(3-methoxyphenyl)-1-(4-methylsulfonyl-2-nitrophenyl)piperidine
SMILESCOc1cccc(C2CCN(c3ccc(S(C)(=O)=O)cc3[N+](=O)[O-])CC2)c1
InChIInChI=1S/C19H22N2O5S/c1-26-16-5-3-4-15(12-16)14-8-10-20(11-9-14)18-7-6-17(27(2,24)25)13-19(18)21(22)23/h3-7,12-14H,8-11H2,1-2H3
InChIKeyIXBJCRWIVIIDHT-UHFFFAOYSA-N
XLogP3.39
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-methylsulfonyl-2-nitrophenyl)-4-phenylazepane
CID 133286645
4-[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]phenol
CID 36730015
[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]methanol
CID 60504621
3-[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]-1H-indole
CID 134045206
1-methyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazine
CID 2894867
4-(2-chlorophenoxy)-1-(4-methylsulfonyl-2-nitrophenyl)piperidine
CID 133390911
1-(4-methylsulfonyl-2-nitrophenyl)piperazine
CID 4599085
1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-one
CID 43386168
2-[5-[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]pyrazol-1-yl]ethanol
CID 133280155
1-methyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-ium
CID 7106131
1-benzhydryl-4-(4-methylsulfonyl-2-nitrophenyl)piperazine
CID 51542129
[(2R)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone
CID 51648656

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxyphenyl)-1-(4-methylsulfonyl-2-nitrophenyl)piperidine?
The IUPAC name of 4-(3-methoxyphenyl)-1-(4-methylsulfonyl-2-nitrophenyl)piperidine (CID 133279380) is 4-(3-methoxyphenyl)-1-(4-methylsulfonyl-2-nitrophenyl)piperidine.
What is the SMILES notation for 4-(3-methoxyphenyl)-1-(4-methylsulfonyl-2-nitrophenyl)piperidine?
The canonical SMILES for 4-(3-methoxyphenyl)-1-(4-methylsulfonyl-2-nitrophenyl)piperidine is COc1cccc(C2CCN(c3ccc(S(C)(=O)=O)cc3[N+](=O)[O-])CC2)c1.
What is the InChIKey of 4-(3-methoxyphenyl)-1-(4-methylsulfonyl-2-nitrophenyl)piperidine?
The InChIKey is IXBJCRWIVIIDHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5S/c1-26-16-5-3-4-15(12-16)14-8-10-20(11-9-14)18-7-6-17(27(2,24)25)13-19(18)21(22)23/h3-7,12-14H,8-11H2,1-2H3.
What are the key properties of 4-(3-methoxyphenyl)-1-(4-methylsulfonyl-2-nitrophenyl)piperidine?
4-(3-methoxyphenyl)-1-(4-methylsulfonyl-2-nitrophenyl)piperidine has a molecular weight of 390.46 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxyphenyl)-1-(4-methylsulfonyl-2-nitrophenyl)piperidine is sourced from PubChem (CID 133279380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).