1-(4-bromo-3-methylphenyl)sulfonyl-4-ethoxypiperidine

C14H20BrNO3S — CID 47350781

IUPAC1-(4-bromo-3-methylphenyl)sulfonyl-4-ethoxypiperidine
SMILESCCOC1CCN(S(=O)(=O)c2ccc(Br)c(C)c2)CC1
InChIInChI=1S/C14H20BrNO3S/c1-3-19-12-6-8-16(9-7-12)20(17,18)13-4-5-14(15)11(2)10-13/h4-5,10,12H,3,6-9H2,1-2H3
InChIKeyGHVMWPRAYVJILE-UHFFFAOYSA-N
MW362.29 g/mol
LogP2.95
Rot. Bonds4

About 1-(4-bromo-3-methylphenyl)sulfonyl-4-ethoxypiperidine

1-(4-bromo-3-methylphenyl)sulfonyl-4-ethoxypiperidine (PubChem CID 47350781) has the molecular formula C14H20BrNO3S and a molecular weight of 362.29 g/mol. Its IUPAC name is 1-(4-bromo-3-methylphenyl)sulfonyl-4-ethoxypiperidine.

Molecular Properties

Compound Name1-(4-bromo-3-methylphenyl)sulfonyl-4-ethoxypiperidine
PubChem CID47350781
Molecular FormulaC14H20BrNO3S
Molecular Weight362.29 g/mol
Exact Mass361.03
IUPAC Name1-(4-bromo-3-methylphenyl)sulfonyl-4-ethoxypiperidine
SMILESCCOC1CCN(S(=O)(=O)c2ccc(Br)c(C)c2)CC1
InChIInChI=1S/C14H20BrNO3S/c1-3-19-12-6-8-16(9-7-12)20(17,18)13-4-5-14(15)11(2)10-13/h4-5,10,12H,3,6-9H2,1-2H3
InChIKeyGHVMWPRAYVJILE-UHFFFAOYSA-N
XLogP2.95
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.29
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromophenyl)sulfonyl-4-ethoxypiperidine
CID 61217397
1-[1-(4-bromo-3-methylphenyl)sulfonylpiperidin-4-yl]ethanol
CID 103834649
1-(4-bromo-3-methylphenyl)sulfonylpyrrolidine
CID 4885054
4-(4-ethoxypiperidin-1-yl)sulfonylaniline
CID 61219591
ethyl 4-(4-bromo-3-methylphenyl)sulfonylpiperazine-1-carboxylate
CID 26947788
4-benzyl-1-(4-bromo-3-methylphenyl)sulfonylpiperidine
CID 7938048
2-bromo-5-(4-methoxypiperidin-1-yl)sulfonylaniline
CID 115328758
3-(4-ethoxypiperidin-1-yl)sulfonylbenzoic acid
CID 61216502
1-(2-bromo-4-fluorophenyl)sulfonyl-4-ethoxypiperidine
CID 61217396
3-(4-bromo-3-methylphenyl)sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane
CID 66369738
1-(4-bromo-3-methylphenyl)sulfonyl-4-butan-2-ylpiperazine
CID 62777859
1-[4-(4-ethoxypiperidin-1-yl)sulfonylphenyl]ethanamine
CID 61217736

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methylphenyl)sulfonyl-4-ethoxypiperidine?
The IUPAC name of 1-(4-bromo-3-methylphenyl)sulfonyl-4-ethoxypiperidine (CID 47350781) is 1-(4-bromo-3-methylphenyl)sulfonyl-4-ethoxypiperidine.
What is the SMILES notation for 1-(4-bromo-3-methylphenyl)sulfonyl-4-ethoxypiperidine?
The canonical SMILES for 1-(4-bromo-3-methylphenyl)sulfonyl-4-ethoxypiperidine is CCOC1CCN(S(=O)(=O)c2ccc(Br)c(C)c2)CC1.
What is the InChIKey of 1-(4-bromo-3-methylphenyl)sulfonyl-4-ethoxypiperidine?
The InChIKey is GHVMWPRAYVJILE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO3S/c1-3-19-12-6-8-16(9-7-12)20(17,18)13-4-5-14(15)11(2)10-13/h4-5,10,12H,3,6-9H2,1-2H3.
What are the key properties of 1-(4-bromo-3-methylphenyl)sulfonyl-4-ethoxypiperidine?
1-(4-bromo-3-methylphenyl)sulfonyl-4-ethoxypiperidine has a molecular weight of 362.29 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-methylphenyl)sulfonyl-4-ethoxypiperidine is sourced from PubChem (CID 47350781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).