1-(3-bromo-4-methoxyphenyl)sulfonyl-3-(imidazol-1-ylmethyl)piperidine

C16H20BrN3O3S — CID 127048839

IUPAC1-(3-bromo-4-methoxyphenyl)sulfonyl-3-(imidazol-1-ylmethyl)piperidine
SMILESCOc1ccc(S(=O)(=O)N2CCCC(Cn3ccnc3)C2)cc1Br
InChIInChI=1S/C16H20BrN3O3S/c1-23-16-5-4-14(9-15(16)17)24(21,22)20-7-2-3-13(11-20)10-19-8-6-18-12-19/h4-6,8-9,12-13H,2-3,7,10-11H2,1H3
InChIKeyDCBBRMLZPYQDDR-UHFFFAOYSA-N
MW414.33 g/mol
LogP2.76
Rot. Bonds5

About 1-(3-bromo-4-methoxyphenyl)sulfonyl-3-(imidazol-1-ylmethyl)piperidine

1-(3-bromo-4-methoxyphenyl)sulfonyl-3-(imidazol-1-ylmethyl)piperidine (PubChem CID 127048839) has the molecular formula C16H20BrN3O3S and a molecular weight of 414.33 g/mol. Its IUPAC name is 1-(3-bromo-4-methoxyphenyl)sulfonyl-3-(imidazol-1-ylmethyl)piperidine.

Molecular Properties

Compound Name1-(3-bromo-4-methoxyphenyl)sulfonyl-3-(imidazol-1-ylmethyl)piperidine
PubChem CID127048839
Molecular FormulaC16H20BrN3O3S
Molecular Weight414.33 g/mol
Exact Mass413.04
IUPAC Name1-(3-bromo-4-methoxyphenyl)sulfonyl-3-(imidazol-1-ylmethyl)piperidine
SMILESCOc1ccc(S(=O)(=O)N2CCCC(Cn3ccnc3)C2)cc1Br
InChIInChI=1S/C16H20BrN3O3S/c1-23-16-5-4-14(9-15(16)17)24(21,22)20-7-2-3-13(11-20)10-19-8-6-18-12-19/h4-6,8-9,12-13H,2-3,7,10-11H2,1H3
InChIKeyDCBBRMLZPYQDDR-UHFFFAOYSA-N
XLogP2.76
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.33
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-1-(3-bromo-4-methoxyphenyl)sulfonylpyrrolidin-3-amine
CID 113282428
4-(imidazol-1-ylmethyl)-1-(4-methoxyphenyl)sulfonylpiperidine
CID 71781099
1-(4-fluoro-2-methylphenyl)sulfonyl-3-(imidazol-1-ylmethyl)piperidine
CID 127048841
(3R)-1-(3-bromo-4-methoxyphenyl)sulfonyl-3-(1,3-dioxolan-2-yl)piperidine
CID 95345944
1-(3-bromo-4-methoxyphenyl)sulfonyl-4-ethylpiperidine
CID 61060166
1-(3-bromo-4-methoxyphenyl)sulfonylpiperidin-4-ol
CID 43502818
1-(5-fluoro-2-methoxyphenyl)sulfonyl-4-(imidazol-1-ylmethyl)piperidine
CID 90493901
1-(3-bromo-4-methoxyphenyl)sulfonylpiperidin-4-amine;hydrochloride
CID 119959359
(3S)-1-(3-bromo-4-methoxyphenyl)sulfonyl-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine
CID 96542180
methyl 4-[4-(imidazol-1-ylmethyl)piperidin-1-yl]sulfonylbenzoate
CID 90493933
4-(3-bromo-4-methoxyphenyl)sulfonyl-2-ethylthiomorpholine
CID 115650859
(3S)-1-(3,4-dimethylphenyl)sulfonyl-3-(1,2,4-triazol-1-ylmethyl)piperidine
CID 97340777

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methoxyphenyl)sulfonyl-3-(imidazol-1-ylmethyl)piperidine?
The IUPAC name of 1-(3-bromo-4-methoxyphenyl)sulfonyl-3-(imidazol-1-ylmethyl)piperidine (CID 127048839) is 1-(3-bromo-4-methoxyphenyl)sulfonyl-3-(imidazol-1-ylmethyl)piperidine.
What is the SMILES notation for 1-(3-bromo-4-methoxyphenyl)sulfonyl-3-(imidazol-1-ylmethyl)piperidine?
The canonical SMILES for 1-(3-bromo-4-methoxyphenyl)sulfonyl-3-(imidazol-1-ylmethyl)piperidine is COc1ccc(S(=O)(=O)N2CCCC(Cn3ccnc3)C2)cc1Br.
What is the InChIKey of 1-(3-bromo-4-methoxyphenyl)sulfonyl-3-(imidazol-1-ylmethyl)piperidine?
The InChIKey is DCBBRMLZPYQDDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN3O3S/c1-23-16-5-4-14(9-15(16)17)24(21,22)20-7-2-3-13(11-20)10-19-8-6-18-12-19/h4-6,8-9,12-13H,2-3,7,10-11H2,1H3.
What are the key properties of 1-(3-bromo-4-methoxyphenyl)sulfonyl-3-(imidazol-1-ylmethyl)piperidine?
1-(3-bromo-4-methoxyphenyl)sulfonyl-3-(imidazol-1-ylmethyl)piperidine has a molecular weight of 414.33 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methoxyphenyl)sulfonyl-3-(imidazol-1-ylmethyl)piperidine is sourced from PubChem (CID 127048839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).