(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate

C23H26FNO6S — CID 27264580

IUPAC(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)OCc3cc(F)cc4c3OCOC4)CC2)cc1C
InChIInChI=1S/C23H26FNO6S/c1-15-3-4-21(9-16(15)2)32(27,28)25-7-5-17(6-8-25)23(26)30-13-19-11-20(24)10-18-12-29-14-31-22(18)19/h3-4,9-11,17H,5-8,12-14H2,1-2H3
InChIKeyQOSFIJWOYDNWAX-UHFFFAOYSA-N
MW463.53 g/mol
LogP3.45
Rot. Bonds5

About (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate

(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 27264580) has the molecular formula C23H26FNO6S and a molecular weight of 463.53 g/mol. Its IUPAC name is (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
PubChem CID27264580
Molecular FormulaC23H26FNO6S
Molecular Weight463.53 g/mol
Exact Mass463.15
IUPAC Name(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)OCc3cc(F)cc4c3OCOC4)CC2)cc1C
InChIInChI=1S/C23H26FNO6S/c1-15-3-4-21(9-16(15)2)32(27,28)25-7-5-17(6-8-25)23(26)30-13-19-11-20(24)10-18-12-29-14-31-22(18)19/h3-4,9-11,17H,5-8,12-14H2,1-2H3
InChIKeyQOSFIJWOYDNWAX-UHFFFAOYSA-N
XLogP3.45
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate
CID 27014585
1-(2,4-dimethylphenyl)sulfonyl-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]piperidine-4-carboxamide
CID 55666096
3-phenylprop-2-enyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
CID 71953380
[3-(dimethylsulfamoyl)phenyl]methyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
CID 55320815
1-(3,4-dimethylphenyl)sulfonyl-N'-[2-(4-fluorophenyl)acetyl]piperidine-4-carbohydrazide
CID 26656689
(2-ethoxyphenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 7739799
1-(2,5-dimethylphenyl)sulfonyl-4-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]piperazin-4-ium
CID 9494373
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
CID 22830586
(7-chloro-1,3-benzodioxol-5-yl)methyl 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 28554247
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
CID 2478452
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl (2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 2412523
(2-chlorophenyl)methyl 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine-4-carboxylate
CID 46809181

Frequently Asked Questions

What is the IUPAC name of (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate (CID 27264580) is (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate is Cc1ccc(S(=O)(=O)N2CCC(C(=O)OCc3cc(F)cc4c3OCOC4)CC2)cc1C.
What is the InChIKey of (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is QOSFIJWOYDNWAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FNO6S/c1-15-3-4-21(9-16(15)2)32(27,28)25-7-5-17(6-8-25)23(26)30-13-19-11-20(24)10-18-12-29-14-31-22(18)19/h3-4,9-11,17H,5-8,12-14H2,1-2H3.
What are the key properties of (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate?
(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 463.53 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 27264580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).