1-[1-(4-bromophenyl)sulfonylpyrrolidin-2-yl]propan-2-one

C13H16BrNO3S — CID 79546215

IUPAC1-[1-(4-bromophenyl)sulfonylpyrrolidin-2-yl]propan-2-one
SMILESCC(=O)CC1CCCN1S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C13H16BrNO3S/c1-10(16)9-12-3-2-8-15(12)19(17,18)13-6-4-11(14)5-7-13/h4-7,12H,2-3,8-9H2,1H3
InChIKeySDDIWCPAQGSODJ-UHFFFAOYSA-N
MW346.25 g/mol
LogP2.58
Rot. Bonds4

About 1-[1-(4-bromophenyl)sulfonylpyrrolidin-2-yl]propan-2-one

1-[1-(4-bromophenyl)sulfonylpyrrolidin-2-yl]propan-2-one (PubChem CID 79546215) has the molecular formula C13H16BrNO3S and a molecular weight of 346.25 g/mol. Its IUPAC name is 1-[1-(4-bromophenyl)sulfonylpyrrolidin-2-yl]propan-2-one.

Molecular Properties

Compound Name1-[1-(4-bromophenyl)sulfonylpyrrolidin-2-yl]propan-2-one
PubChem CID79546215
Molecular FormulaC13H16BrNO3S
Molecular Weight346.25 g/mol
Exact Mass345.00
IUPAC Name1-[1-(4-bromophenyl)sulfonylpyrrolidin-2-yl]propan-2-one
SMILESCC(=O)CC1CCCN1S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C13H16BrNO3S/c1-10(16)9-12-3-2-8-15(12)19(17,18)13-6-4-11(14)5-7-13/h4-7,12H,2-3,8-9H2,1H3
InChIKeySDDIWCPAQGSODJ-UHFFFAOYSA-N
XLogP2.58
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.25
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[1-(4-bromophenyl)sulfonylpyrrolidin-2-yl]methanol;ethane
CID 143517096
[1-(4-bromophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 3294316
[1-(4-bromophenyl)sulfonylpiperidin-2-yl]methanol
CID 43574420
[1-(4-bromophenyl)sulfonylazepan-2-yl]methanol
CID 116636618
1-[1-(3-methylphenyl)sulfonylpyrrolidin-2-yl]propan-2-one
CID 79546629
1-[1-(3-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-2-one
CID 79546295
1-(4-bromophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 2765073
1-[1-(2-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-2-one
CID 79545883
1-[1-(2,4-dimethylphenyl)sulfonylpyrrolidin-2-yl]propan-2-one
CID 79546130
2-[1-(4-propylphenyl)sulfonylpyrrolidin-2-yl]acetic acid
CID 61370104
1-[1-(5-bromo-4-chlorothiophen-2-yl)sulfonylpyrrolidin-2-yl]propan-2-one
CID 80577652
1-[1-(2,4,6-trifluorophenyl)sulfonylpyrrolidin-2-yl]propan-2-one
CID 79539023

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-bromophenyl)sulfonylpyrrolidin-2-yl]propan-2-one?
The IUPAC name of 1-[1-(4-bromophenyl)sulfonylpyrrolidin-2-yl]propan-2-one (CID 79546215) is 1-[1-(4-bromophenyl)sulfonylpyrrolidin-2-yl]propan-2-one.
What is the SMILES notation for 1-[1-(4-bromophenyl)sulfonylpyrrolidin-2-yl]propan-2-one?
The canonical SMILES for 1-[1-(4-bromophenyl)sulfonylpyrrolidin-2-yl]propan-2-one is CC(=O)CC1CCCN1S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 1-[1-(4-bromophenyl)sulfonylpyrrolidin-2-yl]propan-2-one?
The InChIKey is SDDIWCPAQGSODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3S/c1-10(16)9-12-3-2-8-15(12)19(17,18)13-6-4-11(14)5-7-13/h4-7,12H,2-3,8-9H2,1H3.
What are the key properties of 1-[1-(4-bromophenyl)sulfonylpyrrolidin-2-yl]propan-2-one?
1-[1-(4-bromophenyl)sulfonylpyrrolidin-2-yl]propan-2-one has a molecular weight of 346.25 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-bromophenyl)sulfonylpyrrolidin-2-yl]propan-2-one is sourced from PubChem (CID 79546215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).