1-[2-(4-methoxyphenyl)ethylsulfonyl]-4-(4-methoxyphenyl)sulfonylpiperidine

C21H27NO6S2 — CID 90592047

IUPAC1-[2-(4-methoxyphenyl)ethylsulfonyl]-4-(4-methoxyphenyl)sulfonylpiperidine
SMILESCOc1ccc(CCS(=O)(=O)N2CCC(S(=O)(=O)c3ccc(OC)cc3)CC2)cc1
InChIInChI=1S/C21H27NO6S2/c1-27-18-5-3-17(4-6-18)13-16-29(23,24)22-14-11-21(12-15-22)30(25,26)20-9-7-19(28-2)8-10-20/h3-10,21H,11-16H2,1-2H3
InChIKeyRDWHKJASWFMRLR-UHFFFAOYSA-N
MW453.58 g/mol
LogP2.51
Rot. Bonds8

About 1-[2-(4-methoxyphenyl)ethylsulfonyl]-4-(4-methoxyphenyl)sulfonylpiperidine

1-[2-(4-methoxyphenyl)ethylsulfonyl]-4-(4-methoxyphenyl)sulfonylpiperidine (PubChem CID 90592047) has the molecular formula C21H27NO6S2 and a molecular weight of 453.58 g/mol. Its IUPAC name is 1-[2-(4-methoxyphenyl)ethylsulfonyl]-4-(4-methoxyphenyl)sulfonylpiperidine.

Molecular Properties

Compound Name1-[2-(4-methoxyphenyl)ethylsulfonyl]-4-(4-methoxyphenyl)sulfonylpiperidine
PubChem CID90592047
Molecular FormulaC21H27NO6S2
Molecular Weight453.58 g/mol
Exact Mass453.13
IUPAC Name1-[2-(4-methoxyphenyl)ethylsulfonyl]-4-(4-methoxyphenyl)sulfonylpiperidine
SMILESCOc1ccc(CCS(=O)(=O)N2CCC(S(=O)(=O)c3ccc(OC)cc3)CC2)cc1
InChIInChI=1S/C21H27NO6S2/c1-27-18-5-3-17(4-6-18)13-16-29(23,24)22-14-11-21(12-15-22)30(25,26)20-9-7-19(28-2)8-10-20/h3-10,21H,11-16H2,1-2H3
InChIKeyRDWHKJASWFMRLR-UHFFFAOYSA-N
XLogP2.51
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.58
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(4-methoxyphenyl)sulfonyl-1-propylsulfonylpiperidine
CID 90592067
3-(4-methoxyphenyl)sulfonyl-1-(2-phenylethylsulfonyl)azetidine
CID 72718921
1-hydroxy-4-(4-methoxyphenyl)sulfonylpiperidine
CID 122445486
4-(4-methoxyphenyl)sulfonyl-1-[4-(2-methylpropoxy)phenyl]sulfonylpiperidine
CID 90592057
[4-(4-methoxyphenyl)sulfonylpiperidin-1-yl]-(4-propylphenyl)methanone
CID 90591711
1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 90589590
3-(4-methoxyphenyl)sulfonyl-1-propylsulfonylazetidine
CID 90593675
4-(4-methoxyphenyl)sulfonyl-1-[4-(4-methylphenyl)phenyl]sulfonylpiperidine
CID 90592085
(4-methoxyphenyl)-[1-(2-phenylethylsulfonyl)piperidin-4-yl]methanone
CID 94244239
4-[4-(2-fluorophenoxy)piperidin-1-yl]-1-[2-(4-methoxyphenyl)ethylsulfonyl]piperidine
CID 90617030
N,N-dimethyl-4-[2-(4-methylpiperidin-1-yl)sulfonylethyl]benzenesulfonamide
CID 110299316
4-(4-methoxyphenyl)sulfonyl-1-(2-phenylethylsulfonyl)piperidine-4-carboxylic acid
CID 70323062

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methoxyphenyl)ethylsulfonyl]-4-(4-methoxyphenyl)sulfonylpiperidine?
The IUPAC name of 1-[2-(4-methoxyphenyl)ethylsulfonyl]-4-(4-methoxyphenyl)sulfonylpiperidine (CID 90592047) is 1-[2-(4-methoxyphenyl)ethylsulfonyl]-4-(4-methoxyphenyl)sulfonylpiperidine.
What is the SMILES notation for 1-[2-(4-methoxyphenyl)ethylsulfonyl]-4-(4-methoxyphenyl)sulfonylpiperidine?
The canonical SMILES for 1-[2-(4-methoxyphenyl)ethylsulfonyl]-4-(4-methoxyphenyl)sulfonylpiperidine is COc1ccc(CCS(=O)(=O)N2CCC(S(=O)(=O)c3ccc(OC)cc3)CC2)cc1.
What is the InChIKey of 1-[2-(4-methoxyphenyl)ethylsulfonyl]-4-(4-methoxyphenyl)sulfonylpiperidine?
The InChIKey is RDWHKJASWFMRLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO6S2/c1-27-18-5-3-17(4-6-18)13-16-29(23,24)22-14-11-21(12-15-22)30(25,26)20-9-7-19(28-2)8-10-20/h3-10,21H,11-16H2,1-2H3.
What are the key properties of 1-[2-(4-methoxyphenyl)ethylsulfonyl]-4-(4-methoxyphenyl)sulfonylpiperidine?
1-[2-(4-methoxyphenyl)ethylsulfonyl]-4-(4-methoxyphenyl)sulfonylpiperidine has a molecular weight of 453.58 g/mol, XLogP of 2.51, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methoxyphenyl)ethylsulfonyl]-4-(4-methoxyphenyl)sulfonylpiperidine is sourced from PubChem (CID 90592047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).