1-[1-(4-bromo-2-ethylphenyl)sulfonylpiperidin-4-yl]-4-methylpiperidine

C19H29BrN2O2S — CID 118308402

IUPAC1-[1-(4-bromo-2-ethylphenyl)sulfonylpiperidin-4-yl]-4-methylpiperidine
SMILESCCc1cc(Br)ccc1S(=O)(=O)N1CCC(N2CCC(C)CC2)CC1
InChIInChI=1S/C19H29BrN2O2S/c1-3-16-14-17(20)4-5-19(16)25(23,24)22-12-8-18(9-13-22)21-10-6-15(2)7-11-21/h4-5,14-15,18H,3,6-13H2,1-2H3
InChIKeyIVFQQAMOHSJPEE-UHFFFAOYSA-N
MW429.42 g/mol
LogP3.90
Rot. Bonds4

About 1-[1-(4-bromo-2-ethylphenyl)sulfonylpiperidin-4-yl]-4-methylpiperidine

1-[1-(4-bromo-2-ethylphenyl)sulfonylpiperidin-4-yl]-4-methylpiperidine (PubChem CID 118308402) has the molecular formula C19H29BrN2O2S and a molecular weight of 429.42 g/mol. Its IUPAC name is 1-[1-(4-bromo-2-ethylphenyl)sulfonylpiperidin-4-yl]-4-methylpiperidine.

Molecular Properties

Compound Name1-[1-(4-bromo-2-ethylphenyl)sulfonylpiperidin-4-yl]-4-methylpiperidine
PubChem CID118308402
Molecular FormulaC19H29BrN2O2S
Molecular Weight429.42 g/mol
Exact Mass428.11
IUPAC Name1-[1-(4-bromo-2-ethylphenyl)sulfonylpiperidin-4-yl]-4-methylpiperidine
SMILESCCc1cc(Br)ccc1S(=O)(=O)N1CCC(N2CCC(C)CC2)CC1
InChIInChI=1S/C19H29BrN2O2S/c1-3-16-14-17(20)4-5-19(16)25(23,24)22-12-8-18(9-13-22)21-10-6-15(2)7-11-21/h4-5,14-15,18H,3,6-13H2,1-2H3
InChIKeyIVFQQAMOHSJPEE-UHFFFAOYSA-N
XLogP3.90
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.42
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-bromo-2-ethylphenyl)sulfonylpiperidin-4-yl]-4-methylpiperidine?
The IUPAC name of 1-[1-(4-bromo-2-ethylphenyl)sulfonylpiperidin-4-yl]-4-methylpiperidine (CID 118308402) is 1-[1-(4-bromo-2-ethylphenyl)sulfonylpiperidin-4-yl]-4-methylpiperidine.
What is the SMILES notation for 1-[1-(4-bromo-2-ethylphenyl)sulfonylpiperidin-4-yl]-4-methylpiperidine?
The canonical SMILES for 1-[1-(4-bromo-2-ethylphenyl)sulfonylpiperidin-4-yl]-4-methylpiperidine is CCc1cc(Br)ccc1S(=O)(=O)N1CCC(N2CCC(C)CC2)CC1.
What is the InChIKey of 1-[1-(4-bromo-2-ethylphenyl)sulfonylpiperidin-4-yl]-4-methylpiperidine?
The InChIKey is IVFQQAMOHSJPEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29BrN2O2S/c1-3-16-14-17(20)4-5-19(16)25(23,24)22-12-8-18(9-13-22)21-10-6-15(2)7-11-21/h4-5,14-15,18H,3,6-13H2,1-2H3.
What are the key properties of 1-[1-(4-bromo-2-ethylphenyl)sulfonylpiperidin-4-yl]-4-methylpiperidine?
1-[1-(4-bromo-2-ethylphenyl)sulfonylpiperidin-4-yl]-4-methylpiperidine has a molecular weight of 429.42 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-bromo-2-ethylphenyl)sulfonylpiperidin-4-yl]-4-methylpiperidine is sourced from PubChem (CID 118308402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).