2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfonyl]-1-[(2R)-2-ethylpiperidin-1-yl]ethanone

C18H24ClNO5S — CID 51946955

IUPAC2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfonyl]-1-[(2R)-2-ethylpiperidin-1-yl]ethanone
SMILESCC[C@@H]1CCCCN1C(=O)CS(=O)(=O)Cc1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C18H24ClNO5S/c1-2-14-5-3-4-6-20(14)17(21)12-26(22,23)11-13-9-15(19)18-16(10-13)24-7-8-25-18/h9-10,14H,2-8,11-12H2,1H3/t14-/m1/s1
InChIKeyMJTRIXMWPXGJDK-CQSZACIVSA-N
MW401.91 g/mol
LogP2.82
Rot. Bonds5

About 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfonyl]-1-[(2R)-2-ethylpiperidin-1-yl]ethanone

2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfonyl]-1-[(2R)-2-ethylpiperidin-1-yl]ethanone (PubChem CID 51946955) has the molecular formula C18H24ClNO5S and a molecular weight of 401.91 g/mol. Its IUPAC name is 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfonyl]-1-[(2R)-2-ethylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfonyl]-1-[(2R)-2-ethylpiperidin-1-yl]ethanone
PubChem CID51946955
Molecular FormulaC18H24ClNO5S
Molecular Weight401.91 g/mol
Exact Mass401.11
IUPAC Name2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfonyl]-1-[(2R)-2-ethylpiperidin-1-yl]ethanone
SMILESCC[C@@H]1CCCCN1C(=O)CS(=O)(=O)Cc1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C18H24ClNO5S/c1-2-14-5-3-4-6-20(14)17(21)12-26(22,23)11-13-9-15(19)18-16(10-13)24-7-8-25-18/h9-10,14H,2-8,11-12H2,1H3/t14-/m1/s1
InChIKeyMJTRIXMWPXGJDK-CQSZACIVSA-N
XLogP2.82
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.91
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-ethylpiperidin-1-yl)-2-(pyrimidin-2-ylmethylsulfonyl)ethanone
CID 167772224
1-(2-ethylpiperidin-1-yl)-2-[(2-fluorophenyl)methylsulfonyl]ethanone
CID 86989421
1-(2-ethylpiperidin-1-yl)-2-[(2-phenyl-1,3-thiazol-4-yl)methylsulfonyl]ethanone
CID 46458677
[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate
CID 8675061
2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfonyl]-N-cyclopentylpropanamide
CID 42961455
1-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone
CID 94487240
1-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone
CID 94487242
1-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone
CID 56798567
2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfonyl]-1-(2-ethylpiperidin-1-yl)propan-1-one
CID 42961446
N-(2-chloro-4,6-dimethylphenyl)-N-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]methanesulfonamide
CID 113155035
1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-methylpiperidine-4-carboxamide
CID 24580193
1-[1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidin-4-yl]ethanol
CID 103656892

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfonyl]-1-[(2R)-2-ethylpiperidin-1-yl]ethanone?
The IUPAC name of 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfonyl]-1-[(2R)-2-ethylpiperidin-1-yl]ethanone (CID 51946955) is 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfonyl]-1-[(2R)-2-ethylpiperidin-1-yl]ethanone.
What is the SMILES notation for 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfonyl]-1-[(2R)-2-ethylpiperidin-1-yl]ethanone?
The canonical SMILES for 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfonyl]-1-[(2R)-2-ethylpiperidin-1-yl]ethanone is CC[C@@H]1CCCCN1C(=O)CS(=O)(=O)Cc1cc(Cl)c2c(c1)OCCO2.
What is the InChIKey of 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfonyl]-1-[(2R)-2-ethylpiperidin-1-yl]ethanone?
The InChIKey is MJTRIXMWPXGJDK-CQSZACIVSA-N. The full InChI is InChI=1S/C18H24ClNO5S/c1-2-14-5-3-4-6-20(14)17(21)12-26(22,23)11-13-9-15(19)18-16(10-13)24-7-8-25-18/h9-10,14H,2-8,11-12H2,1H3/t14-/m1/s1.
What are the key properties of 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfonyl]-1-[(2R)-2-ethylpiperidin-1-yl]ethanone?
2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfonyl]-1-[(2R)-2-ethylpiperidin-1-yl]ethanone has a molecular weight of 401.91 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfonyl]-1-[(2R)-2-ethylpiperidin-1-yl]ethanone is sourced from PubChem (CID 51946955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).