2-(4-bromophenyl)-1-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]ethanone

C18H17BrClNO3S — CID 71806024

IUPAC2-(4-bromophenyl)-1-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]ethanone
SMILESO=C(Cc1ccc(Br)cc1)N1CCC(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C18H17BrClNO3S/c19-14-3-1-13(2-4-14)11-18(22)21-10-9-17(12-21)25(23,24)16-7-5-15(20)6-8-16/h1-8,17H,9-12H2
InChIKeyZGNGZEMHLANXDE-UHFFFAOYSA-N
MW442.76 g/mol
LogP3.72
Rot. Bonds4

About 2-(4-bromophenyl)-1-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]ethanone

2-(4-bromophenyl)-1-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]ethanone (PubChem CID 71806024) has the molecular formula C18H17BrClNO3S and a molecular weight of 442.76 g/mol. Its IUPAC name is 2-(4-bromophenyl)-1-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-bromophenyl)-1-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]ethanone
PubChem CID71806024
Molecular FormulaC18H17BrClNO3S
Molecular Weight442.76 g/mol
Exact Mass440.98
IUPAC Name2-(4-bromophenyl)-1-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]ethanone
SMILESO=C(Cc1ccc(Br)cc1)N1CCC(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C18H17BrClNO3S/c19-14-3-1-13(2-4-14)11-18(22)21-10-9-17(12-21)25(23,24)16-7-5-15(20)6-8-16/h1-8,17H,9-12H2
InChIKeyZGNGZEMHLANXDE-UHFFFAOYSA-N
XLogP3.72
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.76
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-1-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(4-bromophenyl)-1-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]ethanone (CID 71806024) is 2-(4-bromophenyl)-1-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-bromophenyl)-1-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(4-bromophenyl)-1-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]ethanone is O=C(Cc1ccc(Br)cc1)N1CCC(S(=O)(=O)c2ccc(Cl)cc2)C1.
What is the InChIKey of 2-(4-bromophenyl)-1-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]ethanone?
The InChIKey is ZGNGZEMHLANXDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrClNO3S/c19-14-3-1-13(2-4-14)11-18(22)21-10-9-17(12-21)25(23,24)16-7-5-15(20)6-8-16/h1-8,17H,9-12H2.
What are the key properties of 2-(4-bromophenyl)-1-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]ethanone?
2-(4-bromophenyl)-1-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]ethanone has a molecular weight of 442.76 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-1-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]ethanone is sourced from PubChem (CID 71806024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).