[1-(5-bromothiophen-2-yl)sulfonylpyrrolidin-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

C18H19BrN2O3S2 — CID 24662237

IUPAC[1-(5-bromothiophen-2-yl)sulfonylpyrrolidin-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESO=C(C1CCCN1S(=O)(=O)c1ccc(Br)s1)N1CCc2ccccc2C1
InChIInChI=1S/C18H19BrN2O3S2/c19-16-7-8-17(25-16)26(23,24)21-10-3-6-15(21)18(22)20-11-9-13-4-1-2-5-14(13)12-20/h1-2,4-5,7-8,15H,3,6,9-12H2
InChIKeyCYNXUUPRRNMWNB-UHFFFAOYSA-N
MW455.40 g/mol
LogP3.25
Rot. Bonds3

About [1-(5-bromothiophen-2-yl)sulfonylpyrrolidin-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

[1-(5-bromothiophen-2-yl)sulfonylpyrrolidin-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 24662237) has the molecular formula C18H19BrN2O3S2 and a molecular weight of 455.40 g/mol. Its IUPAC name is [1-(5-bromothiophen-2-yl)sulfonylpyrrolidin-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name[1-(5-bromothiophen-2-yl)sulfonylpyrrolidin-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID24662237
Molecular FormulaC18H19BrN2O3S2
Molecular Weight455.40 g/mol
Exact Mass454.00
IUPAC Name[1-(5-bromothiophen-2-yl)sulfonylpyrrolidin-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESO=C(C1CCCN1S(=O)(=O)c1ccc(Br)s1)N1CCc2ccccc2C1
InChIInChI=1S/C18H19BrN2O3S2/c19-16-7-8-17(25-16)26(23,24)21-10-3-6-15(21)18(22)20-11-9-13-4-1-2-5-14(13)12-20/h1-2,4-5,7-8,15H,3,6,9-12H2
InChIKeyCYNXUUPRRNMWNB-UHFFFAOYSA-N
XLogP3.25
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.40
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(5-bromothiophen-2-yl)sulfonylpyrrolidin-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of [1-(5-bromothiophen-2-yl)sulfonylpyrrolidin-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 24662237) is [1-(5-bromothiophen-2-yl)sulfonylpyrrolidin-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for [1-(5-bromothiophen-2-yl)sulfonylpyrrolidin-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for [1-(5-bromothiophen-2-yl)sulfonylpyrrolidin-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is O=C(C1CCCN1S(=O)(=O)c1ccc(Br)s1)N1CCc2ccccc2C1.
What is the InChIKey of [1-(5-bromothiophen-2-yl)sulfonylpyrrolidin-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is CYNXUUPRRNMWNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O3S2/c19-16-7-8-17(25-16)26(23,24)21-10-3-6-15(21)18(22)20-11-9-13-4-1-2-5-14(13)12-20/h1-2,4-5,7-8,15H,3,6,9-12H2.
What are the key properties of [1-(5-bromothiophen-2-yl)sulfonylpyrrolidin-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
[1-(5-bromothiophen-2-yl)sulfonylpyrrolidin-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 455.40 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-bromothiophen-2-yl)sulfonylpyrrolidin-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 24662237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).