1,3-benzodioxol-5-yl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate

C19H18FNO6S — CID 43013495

IUPAC1,3-benzodioxol-5-yl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate
SMILESO=C(Oc1ccc2c(c1)OCO2)C1CCCN(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C19H18FNO6S/c20-14-3-6-16(7-4-14)28(23,24)21-9-1-2-13(11-21)19(22)27-15-5-8-17-18(10-15)26-12-25-17/h3-8,10,13H,1-2,9,11-12H2
InChIKeyCVLFGJTYKWESMQ-UHFFFAOYSA-N
MW407.42 g/mol
LogP2.56
Rot. Bonds4

About 1,3-benzodioxol-5-yl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate

1,3-benzodioxol-5-yl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate (PubChem CID 43013495) has the molecular formula C19H18FNO6S and a molecular weight of 407.42 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate
PubChem CID43013495
Molecular FormulaC19H18FNO6S
Molecular Weight407.42 g/mol
Exact Mass407.08
IUPAC Name1,3-benzodioxol-5-yl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate
SMILESO=C(Oc1ccc2c(c1)OCO2)C1CCCN(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C19H18FNO6S/c20-14-3-6-16(7-4-14)28(23,24)21-9-1-2-13(11-21)19(22)27-15-5-8-17-18(10-15)26-12-25-17/h3-8,10,13H,1-2,9,11-12H2
InChIKeyCVLFGJTYKWESMQ-UHFFFAOYSA-N
XLogP2.56
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.42
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

1,3-benzodioxol-5-yl 1-thiophen-2-ylsulfonylpiperidine-3-carboxylate
CID 43013494
[3-(trifluoromethyl)phenyl] 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate
CID 166181785
cyclohexyl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate
CID 18226686
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 16861544
(3R)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 778314
N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 55500751
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-3-carboxylate
CID 7130575
1,3-benzodioxol-5-yl (2S)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate
CID 8766067
ethyl (3S)-1-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenyl]sulfonylpiperidine-3-carboxylate
CID 25314851
[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 3236130
N-(1,3-benzodioxol-5-yl)-1-(4-bromophenyl)sulfonylpiperidine-3-carboxamide
CID 2981655
2,3-dihydro-1,4-benzoxazin-4-yl-[(3S)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]methanone
CID 100800305

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate?
The IUPAC name of 1,3-benzodioxol-5-yl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate (CID 43013495) is 1,3-benzodioxol-5-yl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate.
What is the SMILES notation for 1,3-benzodioxol-5-yl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate?
The canonical SMILES for 1,3-benzodioxol-5-yl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate is O=C(Oc1ccc2c(c1)OCO2)C1CCCN(S(=O)(=O)c2ccc(F)cc2)C1.
What is the InChIKey of 1,3-benzodioxol-5-yl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate?
The InChIKey is CVLFGJTYKWESMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FNO6S/c20-14-3-6-16(7-4-14)28(23,24)21-9-1-2-13(11-21)19(22)27-15-5-8-17-18(10-15)26-12-25-17/h3-8,10,13H,1-2,9,11-12H2.
What are the key properties of 1,3-benzodioxol-5-yl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate?
1,3-benzodioxol-5-yl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate has a molecular weight of 407.42 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate is sourced from PubChem (CID 43013495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).