4-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine

C21H25NO4S — CID 46086767

IUPAC4-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine
SMILESCc1ccc(S(=O)(=O)N2CCC(CCc3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C21H25NO4S/c1-16-2-7-19(8-3-16)27(23,24)22-12-10-17(11-13-22)4-5-18-6-9-20-21(14-18)26-15-25-20/h2-3,6-9,14,17H,4-5,10-13,15H2,1H3
InChIKeyHCOOSBBQCLTGCQ-UHFFFAOYSA-N
MW387.50 g/mol
LogP3.76
Rot. Bonds5

About 4-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine

4-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine (PubChem CID 46086767) has the molecular formula C21H25NO4S and a molecular weight of 387.50 g/mol. Its IUPAC name is 4-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine.

Molecular Properties

Compound Name4-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine
PubChem CID46086767
Molecular FormulaC21H25NO4S
Molecular Weight387.50 g/mol
Exact Mass387.15
IUPAC Name4-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine
SMILESCc1ccc(S(=O)(=O)N2CCC(CCc3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C21H25NO4S/c1-16-2-7-19(8-3-16)27(23,24)22-12-10-17(11-13-22)4-5-18-6-9-20-21(14-18)26-15-25-20/h2-3,6-9,14,17H,4-5,10-13,15H2,1H3
InChIKeyHCOOSBBQCLTGCQ-UHFFFAOYSA-N
XLogP3.76
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine
CID 46086764
3-(1,3-benzodioxol-5-yl)-N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]propanamide
CID 42030306
6-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 36562634
4-[4-[2-(1,3-benzodioxol-5-yl)ethyl]phenyl]sulfonylmorpholine
CID 162418217
N'-[3-(1,3-benzodioxol-5-yl)propanoyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carbohydrazide
CID 42884742
1-(3-methylphenyl)sulfonyl-4-[2-(4-phenylphenyl)ethyl]piperidine
CID 46087013
N-(1,3-benzodioxol-5-yl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8742898
1-(benzenesulfonyl)-4-[2-(4-phenylphenyl)ethyl]piperidine
CID 46086776
1-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]sulfonylazepane
CID 52552627
1-(1,3-benzodioxol-5-ylmethyl)-4-(4-chlorophenyl)sulfonylpiperazine
CID 1131734
N-(1,3-benzodioxol-5-ylmethylideneamino)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 1035452
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)sulfonylpiperidine-4-carboxamide
CID 1077664

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine?
The IUPAC name of 4-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine (CID 46086767) is 4-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine.
What is the SMILES notation for 4-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine?
The canonical SMILES for 4-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine is Cc1ccc(S(=O)(=O)N2CCC(CCc3ccc4c(c3)OCO4)CC2)cc1.
What is the InChIKey of 4-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine?
The InChIKey is HCOOSBBQCLTGCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4S/c1-16-2-7-19(8-3-16)27(23,24)22-12-10-17(11-13-22)4-5-18-6-9-20-21(14-18)26-15-25-20/h2-3,6-9,14,17H,4-5,10-13,15H2,1H3.
What are the key properties of 4-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine?
4-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine has a molecular weight of 387.50 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine is sourced from PubChem (CID 46086767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).