[1-(3-bromo-2-iodobenzoyl)piperidin-4-yl]methanesulfonyl fluoride

C13H14BrFINO3S — CID 166273274

IUPAC[1-(3-bromo-2-iodobenzoyl)piperidin-4-yl]methanesulfonyl fluoride
SMILESO=C(c1cccc(Br)c1I)N1CCC(CS(=O)(=O)F)CC1
InChIInChI=1S/C13H14BrFINO3S/c14-11-3-1-2-10(12(11)16)13(18)17-6-4-9(5-7-17)8-21(15,19)20/h1-3,9H,4-8H2
InChIKeyLJBYHWWTDIVXCY-UHFFFAOYSA-N
MW490.13 g/mol
LogP3.21
Rot. Bonds3

About [1-(3-bromo-2-iodobenzoyl)piperidin-4-yl]methanesulfonyl fluoride

[1-(3-bromo-2-iodobenzoyl)piperidin-4-yl]methanesulfonyl fluoride (PubChem CID 166273274) has the molecular formula C13H14BrFINO3S and a molecular weight of 490.13 g/mol. Its IUPAC name is [1-(3-bromo-2-iodobenzoyl)piperidin-4-yl]methanesulfonyl fluoride.

Molecular Properties

Compound Name[1-(3-bromo-2-iodobenzoyl)piperidin-4-yl]methanesulfonyl fluoride
PubChem CID166273274
Molecular FormulaC13H14BrFINO3S
Molecular Weight490.13 g/mol
Exact Mass488.89
IUPAC Name[1-(3-bromo-2-iodobenzoyl)piperidin-4-yl]methanesulfonyl fluoride
SMILESO=C(c1cccc(Br)c1I)N1CCC(CS(=O)(=O)F)CC1
InChIInChI=1S/C13H14BrFINO3S/c14-11-3-1-2-10(12(11)16)13(18)17-6-4-9(5-7-17)8-21(15,19)20/h1-3,9H,4-8H2
InChIKeyLJBYHWWTDIVXCY-UHFFFAOYSA-N
XLogP3.21
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.13
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(3-bromo-2-iodophenyl)-(3-methylazetidin-1-yl)methanone
CID 172646497
(4-ethylazepan-1-yl)-(2-iodo-3-methylphenyl)methanone
CID 103674673
[4-(benzenesulfonylmethyl)piperidin-1-yl]-(2-fluorophenyl)methanone
CID 110661954
(2-bromophenyl)-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone
CID 60776073
N-[[1-(3-bromo-2-fluorobenzoyl)piperidin-4-yl]methyl]acetamide
CID 106544352
(2-methoxyphenyl)-[4-(methylsulfonylmethyl)piperidin-1-yl]methanone
CID 110736037
(2-bromophenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 62348185
(2-amino-3-fluorophenyl)-(4-ethylpiperidin-1-yl)methanone
CID 62662648
[4-(2-aminooxyethyl)piperidin-1-yl]-(2-bromophenyl)methanone
CID 84607755
N-[1-(2-bromobenzoyl)piperidin-4-yl]ethanesulfonamide
CID 60767390
(4-bromo-2-hydroxyphenyl)-(4-ethylpiperidin-1-yl)methanone
CID 47436089
(2-bromo-3-methylphenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 113339336

Frequently Asked Questions

What is the IUPAC name of [1-(3-bromo-2-iodobenzoyl)piperidin-4-yl]methanesulfonyl fluoride?
The IUPAC name of [1-(3-bromo-2-iodobenzoyl)piperidin-4-yl]methanesulfonyl fluoride (CID 166273274) is [1-(3-bromo-2-iodobenzoyl)piperidin-4-yl]methanesulfonyl fluoride.
What is the SMILES notation for [1-(3-bromo-2-iodobenzoyl)piperidin-4-yl]methanesulfonyl fluoride?
The canonical SMILES for [1-(3-bromo-2-iodobenzoyl)piperidin-4-yl]methanesulfonyl fluoride is O=C(c1cccc(Br)c1I)N1CCC(CS(=O)(=O)F)CC1.
What is the InChIKey of [1-(3-bromo-2-iodobenzoyl)piperidin-4-yl]methanesulfonyl fluoride?
The InChIKey is LJBYHWWTDIVXCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFINO3S/c14-11-3-1-2-10(12(11)16)13(18)17-6-4-9(5-7-17)8-21(15,19)20/h1-3,9H,4-8H2.
What are the key properties of [1-(3-bromo-2-iodobenzoyl)piperidin-4-yl]methanesulfonyl fluoride?
[1-(3-bromo-2-iodobenzoyl)piperidin-4-yl]methanesulfonyl fluoride has a molecular weight of 490.13 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-bromo-2-iodobenzoyl)piperidin-4-yl]methanesulfonyl fluoride is sourced from PubChem (CID 166273274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).