(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 1-(benzenesulfonyl)piperidine-4-carboxylate

C22H24ClNO6S — CID 27720099

IUPAC(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 1-(benzenesulfonyl)piperidine-4-carboxylate
SMILESO=C(OCc1cc(Cl)c2c(c1)OCCCO2)C1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C22H24ClNO6S/c23-19-13-16(14-20-21(19)29-12-4-11-28-20)15-30-22(25)17-7-9-24(10-8-17)31(26,27)18-5-2-1-3-6-18/h1-3,5-6,13-14,17H,4,7-12,15H2
InChIKeyPLLKAIZOODJSCQ-UHFFFAOYSA-N
MW465.96 g/mol
LogP3.65
Rot. Bonds5

About (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 1-(benzenesulfonyl)piperidine-4-carboxylate

(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 1-(benzenesulfonyl)piperidine-4-carboxylate (PubChem CID 27720099) has the molecular formula C22H24ClNO6S and a molecular weight of 465.96 g/mol. Its IUPAC name is (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 1-(benzenesulfonyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 1-(benzenesulfonyl)piperidine-4-carboxylate
PubChem CID27720099
Molecular FormulaC22H24ClNO6S
Molecular Weight465.96 g/mol
Exact Mass465.10
IUPAC Name(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 1-(benzenesulfonyl)piperidine-4-carboxylate
SMILESO=C(OCc1cc(Cl)c2c(c1)OCCCO2)C1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C22H24ClNO6S/c23-19-13-16(14-20-21(19)29-12-4-11-28-20)15-30-22(25)17-7-9-24(10-8-17)31(26,27)18-5-2-1-3-6-18/h1-3,5-6,13-14,17H,4,7-12,15H2
InChIKeyPLLKAIZOODJSCQ-UHFFFAOYSA-N
XLogP3.65
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.96
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(7-chloro-1,3-benzodioxol-5-yl)methyl 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 28554247
(3-morpholin-4-ylsulfonylphenyl)methyl 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate
CID 46825462
(3-morpholin-4-ylsulfonylphenyl)methyl cyclopentanecarboxylate
CID 8020326
1-(benzenesulfonyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)piperidine-4-carboxamide
CID 42125952
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide
CID 55509738
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 2-methylsulfonylbenzoate
CID 18199254
2-(2,6-dichlorophenoxy)ethyl 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 30511430
prop-2-ynyl 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 51173015
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 17429474
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 8820232
2-O-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56504982
(4-chlorophenyl)methyl 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine-4-carboxylate
CID 46809179

Frequently Asked Questions

What is the IUPAC name of (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 1-(benzenesulfonyl)piperidine-4-carboxylate?
The IUPAC name of (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 1-(benzenesulfonyl)piperidine-4-carboxylate (CID 27720099) is (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 1-(benzenesulfonyl)piperidine-4-carboxylate.
What is the SMILES notation for (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 1-(benzenesulfonyl)piperidine-4-carboxylate?
The canonical SMILES for (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 1-(benzenesulfonyl)piperidine-4-carboxylate is O=C(OCc1cc(Cl)c2c(c1)OCCCO2)C1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 1-(benzenesulfonyl)piperidine-4-carboxylate?
The InChIKey is PLLKAIZOODJSCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClNO6S/c23-19-13-16(14-20-21(19)29-12-4-11-28-20)15-30-22(25)17-7-9-24(10-8-17)31(26,27)18-5-2-1-3-6-18/h1-3,5-6,13-14,17H,4,7-12,15H2.
What are the key properties of (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 1-(benzenesulfonyl)piperidine-4-carboxylate?
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 1-(benzenesulfonyl)piperidine-4-carboxylate has a molecular weight of 465.96 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 1-(benzenesulfonyl)piperidine-4-carboxylate is sourced from PubChem (CID 27720099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).