1-[4-(4-bromophenoxy)phenyl]sulfonyl-4-methylpiperidine

C18H20BrNO3S — CID 91806952

IUPAC1-[4-(4-bromophenoxy)phenyl]sulfonyl-4-methylpiperidine
SMILESCC1CCN(S(=O)(=O)c2ccc(Oc3ccc(Br)cc3)cc2)CC1
InChIInChI=1S/C18H20BrNO3S/c1-14-10-12-20(13-11-14)24(21,22)18-8-6-17(7-9-18)23-16-4-2-15(19)3-5-16/h2-9,14H,10-13H2,1H3
InChIKeyKHWSQBAGPRVEMX-UHFFFAOYSA-N
MW410.33 g/mol
LogP4.66
Rot. Bonds4

About 1-[4-(4-bromophenoxy)phenyl]sulfonyl-4-methylpiperidine

1-[4-(4-bromophenoxy)phenyl]sulfonyl-4-methylpiperidine (PubChem CID 91806952) has the molecular formula C18H20BrNO3S and a molecular weight of 410.33 g/mol. Its IUPAC name is 1-[4-(4-bromophenoxy)phenyl]sulfonyl-4-methylpiperidine.

Molecular Properties

Compound Name1-[4-(4-bromophenoxy)phenyl]sulfonyl-4-methylpiperidine
PubChem CID91806952
Molecular FormulaC18H20BrNO3S
Molecular Weight410.33 g/mol
Exact Mass409.03
IUPAC Name1-[4-(4-bromophenoxy)phenyl]sulfonyl-4-methylpiperidine
SMILESCC1CCN(S(=O)(=O)c2ccc(Oc3ccc(Br)cc3)cc2)CC1
InChIInChI=1S/C18H20BrNO3S/c1-14-10-12-20(13-11-14)24(21,22)18-8-6-17(7-9-18)23-16-4-2-15(19)3-5-16/h2-9,14H,10-13H2,1H3
InChIKeyKHWSQBAGPRVEMX-UHFFFAOYSA-N
XLogP4.66
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.33
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromophenyl)sulfonyl-4-methylpiperidine
CID 3118654
4-[4-(4-bromophenoxy)phenyl]sulfonylmorpholine
CID 1257549
1-[4-(4-methoxyphenyl)phenyl]sulfonyl-4-methylpiperidine
CID 66486087
4-(4-methylpiperidin-1-yl)sulfonylbenzenesulfonamide
CID 841440
1-[1-[4-(4-methoxyphenyl)phenyl]sulfonylpiperidin-4-yl]-4-methylpiperidine
CID 118308435
1-(benzenesulfonyl)-4-methylpiperidine
CID 761422
1-(4-bromophenyl)sulfonyl-4-ethoxypiperidine
CID 61217397
1-methyl-4-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]sulfonylpiperazin-1-ium
CID 6972146
1-(4-methoxyphenyl)-4-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]sulfonylpiperazine
CID 1166949
1-[1-(4-bromophenyl)sulfonyl-3,5-dimethylpyrazol-4-yl]sulfonyl-4-methylpiperidine
CID 22579049
2-(4-bromophenoxy)-N-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioyl]acetamide
CID 3346035
4-methylsulfonyl-1-(4-phenoxyphenyl)sulfonylpiperidine
CID 90586579

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-bromophenoxy)phenyl]sulfonyl-4-methylpiperidine?
The IUPAC name of 1-[4-(4-bromophenoxy)phenyl]sulfonyl-4-methylpiperidine (CID 91806952) is 1-[4-(4-bromophenoxy)phenyl]sulfonyl-4-methylpiperidine.
What is the SMILES notation for 1-[4-(4-bromophenoxy)phenyl]sulfonyl-4-methylpiperidine?
The canonical SMILES for 1-[4-(4-bromophenoxy)phenyl]sulfonyl-4-methylpiperidine is CC1CCN(S(=O)(=O)c2ccc(Oc3ccc(Br)cc3)cc2)CC1.
What is the InChIKey of 1-[4-(4-bromophenoxy)phenyl]sulfonyl-4-methylpiperidine?
The InChIKey is KHWSQBAGPRVEMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO3S/c1-14-10-12-20(13-11-14)24(21,22)18-8-6-17(7-9-18)23-16-4-2-15(19)3-5-16/h2-9,14H,10-13H2,1H3.
What are the key properties of 1-[4-(4-bromophenoxy)phenyl]sulfonyl-4-methylpiperidine?
1-[4-(4-bromophenoxy)phenyl]sulfonyl-4-methylpiperidine has a molecular weight of 410.33 g/mol, XLogP of 4.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-bromophenoxy)phenyl]sulfonyl-4-methylpiperidine is sourced from PubChem (CID 91806952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).