1-[4-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonyloxan-4-yl]ethanone

C19H26BrNO4S — CID 23557389

IUPAC1-[4-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonyloxan-4-yl]ethanone
SMILESCC(=O)C1(S(=O)(=O)N2CCC(c3ccc(Br)c(C)c3)CC2)CCOCC1
InChIInChI=1S/C19H26BrNO4S/c1-14-13-17(3-4-18(14)20)16-5-9-21(10-6-16)26(23,24)19(15(2)22)7-11-25-12-8-19/h3-4,13,16H,5-12H2,1-2H3
InChIKeyWQPGPBQBLUAJAS-UHFFFAOYSA-N
MW444.39 g/mol
LogP3.40
Rot. Bonds4

About 1-[4-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonyloxan-4-yl]ethanone

1-[4-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonyloxan-4-yl]ethanone (PubChem CID 23557389) has the molecular formula C19H26BrNO4S and a molecular weight of 444.39 g/mol. Its IUPAC name is 1-[4-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonyloxan-4-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonyloxan-4-yl]ethanone
PubChem CID23557389
Molecular FormulaC19H26BrNO4S
Molecular Weight444.39 g/mol
Exact Mass443.08
IUPAC Name1-[4-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonyloxan-4-yl]ethanone
SMILESCC(=O)C1(S(=O)(=O)N2CCC(c3ccc(Br)c(C)c3)CC2)CCOCC1
InChIInChI=1S/C19H26BrNO4S/c1-14-13-17(3-4-18(14)20)16-5-9-21(10-6-16)26(23,24)19(15(2)22)7-11-25-12-8-19/h3-4,13,16H,5-12H2,1-2H3
InChIKeyWQPGPBQBLUAJAS-UHFFFAOYSA-N
XLogP3.40
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.39
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-(4-Bromophenyl)-4-fluoropiperidin-1-yl]sulfonyloxane-4-carboxylic acid
CID 18723196
Methyl 4-[4-(4-bromophenyl)-4-fluoropiperidin-1-yl]sulfonyloxane-4-carboxylate
CID 18723307
4-[4-(4-bromophenyl)-4-fluoropiperidin-1-yl]sulfonyl-N-methyloxane-4-carboxamide
CID 90869930
[4-(4-Bromo-3-methylphenyl)piperidin-1-yl]sulfonyl oxane-4-carboxylate
CID 17905101
[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl 2-methyloxane-4-carboxylate
CID 17905132
Methyl 4-[4-(4-bromo-3-methylphenyl)-4-hydroxypiperidin-1-yl]sulfonyloxane-4-carboxylate
CID 18673720
methyl 4-[[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]oxane-4-carboxylate
CID 18673722
methyl 2-[[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylpropanoate
CID 18673777
Methyl 2-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonylacetate
CID 18673779
Methyl 4-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonyloxane-4-carboxylate
CID 18673784
Methyl 2-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonyl-2-methylpropanoate
CID 18673813
Methyl 1-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonylcyclopent-3-ene-1-carboxylate
CID 18673832

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonyloxan-4-yl]ethanone?
The IUPAC name of 1-[4-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonyloxan-4-yl]ethanone (CID 23557389) is 1-[4-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonyloxan-4-yl]ethanone.
What is the SMILES notation for 1-[4-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonyloxan-4-yl]ethanone?
The canonical SMILES for 1-[4-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonyloxan-4-yl]ethanone is CC(=O)C1(S(=O)(=O)N2CCC(c3ccc(Br)c(C)c3)CC2)CCOCC1.
What is the InChIKey of 1-[4-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonyloxan-4-yl]ethanone?
The InChIKey is WQPGPBQBLUAJAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26BrNO4S/c1-14-13-17(3-4-18(14)20)16-5-9-21(10-6-16)26(23,24)19(15(2)22)7-11-25-12-8-19/h3-4,13,16H,5-12H2,1-2H3.
What are the key properties of 1-[4-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonyloxan-4-yl]ethanone?
1-[4-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonyloxan-4-yl]ethanone has a molecular weight of 444.39 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonyloxan-4-yl]ethanone is sourced from PubChem (CID 23557389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).