(7-chloro-1,3-benzodioxol-5-yl)methyl 1-(benzenesulfonyl)piperidine-4-carboxylate

C20H20ClNO6S — CID 28554247

IUPAC(7-chloro-1,3-benzodioxol-5-yl)methyl 1-(benzenesulfonyl)piperidine-4-carboxylate
SMILESO=C(OCc1cc(Cl)c2c(c1)OCO2)C1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C20H20ClNO6S/c21-17-10-14(11-18-19(17)28-13-27-18)12-26-20(23)15-6-8-22(9-7-15)29(24,25)16-4-2-1-3-5-16/h1-5,10-11,15H,6-9,12-13H2
InChIKeyABZRZOXEILRBSS-UHFFFAOYSA-N
MW437.90 g/mol
LogP3.21
Rot. Bonds5

About (7-chloro-1,3-benzodioxol-5-yl)methyl 1-(benzenesulfonyl)piperidine-4-carboxylate

(7-chloro-1,3-benzodioxol-5-yl)methyl 1-(benzenesulfonyl)piperidine-4-carboxylate (PubChem CID 28554247) has the molecular formula C20H20ClNO6S and a molecular weight of 437.90 g/mol. Its IUPAC name is (7-chloro-1,3-benzodioxol-5-yl)methyl 1-(benzenesulfonyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name(7-chloro-1,3-benzodioxol-5-yl)methyl 1-(benzenesulfonyl)piperidine-4-carboxylate
PubChem CID28554247
Molecular FormulaC20H20ClNO6S
Molecular Weight437.90 g/mol
Exact Mass437.07
IUPAC Name(7-chloro-1,3-benzodioxol-5-yl)methyl 1-(benzenesulfonyl)piperidine-4-carboxylate
SMILESO=C(OCc1cc(Cl)c2c(c1)OCO2)C1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C20H20ClNO6S/c21-17-10-14(11-18-19(17)28-13-27-18)12-26-20(23)15-6-8-22(9-7-15)29(24,25)16-4-2-1-3-5-16/h1-5,10-11,15H,6-9,12-13H2
InChIKeyABZRZOXEILRBSS-UHFFFAOYSA-N
XLogP3.21
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.90
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 27720099
2-(2,6-dichlorophenoxy)ethyl 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 30511430
prop-2-ynyl 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 51173015
(3-morpholin-4-ylsulfonylphenyl)methyl cyclopentanecarboxylate
CID 8020326
(2-chlorophenyl)methyl 1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 46791129
(7-chloro-1,3-benzodioxol-5-yl)methyl 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 24557490
(2-chlorophenyl)methyl 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine-4-carboxylate
CID 46809181
(3-chlorophenyl)methyl 1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 46791128
(7-chloro-1,3-benzodioxol-5-yl)methyl 2-naphthalen-1-ylacetate
CID 18267753
(7-chloro-1,3-benzodioxol-5-yl)methyl 3-phenoxybenzoate
CID 7603481
(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 24557070
[2-(carbamoylamino)-2-oxoethyl] 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 18285375

Frequently Asked Questions

What is the IUPAC name of (7-chloro-1,3-benzodioxol-5-yl)methyl 1-(benzenesulfonyl)piperidine-4-carboxylate?
The IUPAC name of (7-chloro-1,3-benzodioxol-5-yl)methyl 1-(benzenesulfonyl)piperidine-4-carboxylate (CID 28554247) is (7-chloro-1,3-benzodioxol-5-yl)methyl 1-(benzenesulfonyl)piperidine-4-carboxylate.
What is the SMILES notation for (7-chloro-1,3-benzodioxol-5-yl)methyl 1-(benzenesulfonyl)piperidine-4-carboxylate?
The canonical SMILES for (7-chloro-1,3-benzodioxol-5-yl)methyl 1-(benzenesulfonyl)piperidine-4-carboxylate is O=C(OCc1cc(Cl)c2c(c1)OCO2)C1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of (7-chloro-1,3-benzodioxol-5-yl)methyl 1-(benzenesulfonyl)piperidine-4-carboxylate?
The InChIKey is ABZRZOXEILRBSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNO6S/c21-17-10-14(11-18-19(17)28-13-27-18)12-26-20(23)15-6-8-22(9-7-15)29(24,25)16-4-2-1-3-5-16/h1-5,10-11,15H,6-9,12-13H2.
What are the key properties of (7-chloro-1,3-benzodioxol-5-yl)methyl 1-(benzenesulfonyl)piperidine-4-carboxylate?
(7-chloro-1,3-benzodioxol-5-yl)methyl 1-(benzenesulfonyl)piperidine-4-carboxylate has a molecular weight of 437.90 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-1,3-benzodioxol-5-yl)methyl 1-(benzenesulfonyl)piperidine-4-carboxylate is sourced from PubChem (CID 28554247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).