2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfonyl]-1-(2-ethylpiperidin-1-yl)propan-1-one

C19H26BrNO5S — CID 42961446

IUPAC2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfonyl]-1-(2-ethylpiperidin-1-yl)propan-1-one
SMILESCCC1CCCCN1C(=O)C(C)S(=O)(=O)Cc1cc2c(cc1Br)OCCO2
InChIInChI=1S/C19H26BrNO5S/c1-3-15-6-4-5-7-21(15)19(22)13(2)27(23,24)12-14-10-17-18(11-16(14)20)26-9-8-25-17/h10-11,13,15H,3-9,12H2,1-2H3
InChIKeyAYLLYPMUQPBEDX-UHFFFAOYSA-N
MW460.39 g/mol
LogP3.31
Rot. Bonds5

About 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfonyl]-1-(2-ethylpiperidin-1-yl)propan-1-one

2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfonyl]-1-(2-ethylpiperidin-1-yl)propan-1-one (PubChem CID 42961446) has the molecular formula C19H26BrNO5S and a molecular weight of 460.39 g/mol. Its IUPAC name is 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfonyl]-1-(2-ethylpiperidin-1-yl)propan-1-one.

Molecular Properties

Compound Name2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfonyl]-1-(2-ethylpiperidin-1-yl)propan-1-one
PubChem CID42961446
Molecular FormulaC19H26BrNO5S
Molecular Weight460.39 g/mol
Exact Mass459.07
IUPAC Name2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfonyl]-1-(2-ethylpiperidin-1-yl)propan-1-one
SMILESCCC1CCCCN1C(=O)C(C)S(=O)(=O)Cc1cc2c(cc1Br)OCCO2
InChIInChI=1S/C19H26BrNO5S/c1-3-15-6-4-5-7-21(15)19(22)13(2)27(23,24)12-14-10-17-18(11-16(14)20)26-9-8-25-17/h10-11,13,15H,3-9,12H2,1-2H3
InChIKeyAYLLYPMUQPBEDX-UHFFFAOYSA-N
XLogP3.31
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.39
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-chlorophenyl)methylsulfonyl]-1-(2-ethylpiperidin-1-yl)propan-1-one
CID 86989456
1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-ethylpiperidine
CID 112799650
2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfonyl]-1-[(2R)-2-ethylpiperidin-1-yl]ethanone
CID 51946955
2-(3,5-dimethylanilino)-1-(2-ethylpiperidin-1-yl)propan-1-one
CID 78786224
[2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate
CID 46649115
1-(2-ethylpiperidin-1-yl)-3-methyl-2-sulfanylbutan-1-one
CID 107022382
[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 6-nitro-1,3-benzodioxole-5-carboxylate
CID 43028973
1-[(2R)-2-ethylpiperidin-1-yl]-2-[(8-methyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-yl)sulfanyl]ethanone
CID 6551514
(E)-3-(1,3-benzodioxol-5-yl)-1-[(2R)-2-ethylpiperidin-1-yl]prop-2-en-1-one
CID 692638
1-(2-ethylazepan-1-yl)-3-methyl-2-sulfanylbutan-1-one
CID 107034891
(2R)-1-[(2R)-2-ethylpiperidin-1-yl]-2-methylpentan-1-one
CID 875586
1-[2-(2-hydroxypropyl)piperidin-1-yl]-2-methylsulfonylpropan-1-one
CID 104520556

Frequently Asked Questions

What is the IUPAC name of 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfonyl]-1-(2-ethylpiperidin-1-yl)propan-1-one?
The IUPAC name of 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfonyl]-1-(2-ethylpiperidin-1-yl)propan-1-one (CID 42961446) is 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfonyl]-1-(2-ethylpiperidin-1-yl)propan-1-one.
What is the SMILES notation for 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfonyl]-1-(2-ethylpiperidin-1-yl)propan-1-one?
The canonical SMILES for 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfonyl]-1-(2-ethylpiperidin-1-yl)propan-1-one is CCC1CCCCN1C(=O)C(C)S(=O)(=O)Cc1cc2c(cc1Br)OCCO2.
What is the InChIKey of 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfonyl]-1-(2-ethylpiperidin-1-yl)propan-1-one?
The InChIKey is AYLLYPMUQPBEDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26BrNO5S/c1-3-15-6-4-5-7-21(15)19(22)13(2)27(23,24)12-14-10-17-18(11-16(14)20)26-9-8-25-17/h10-11,13,15H,3-9,12H2,1-2H3.
What are the key properties of 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfonyl]-1-(2-ethylpiperidin-1-yl)propan-1-one?
2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfonyl]-1-(2-ethylpiperidin-1-yl)propan-1-one has a molecular weight of 460.39 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfonyl]-1-(2-ethylpiperidin-1-yl)propan-1-one is sourced from PubChem (CID 42961446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).