2-[1-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-[3-(diethylamino)pyrrolidin-1-yl]ethanone

C25H33N3O3S — CID 66878210

IUPAC2-[1-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-[3-(diethylamino)pyrrolidin-1-yl]ethanone
SMILESCCN(CC)C1CCN(C(=O)CN2CCc3ccccc3C2S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C25H33N3O3S/c1-3-26(4-2)21-15-17-27(18-21)24(29)19-28-16-14-20-10-8-9-13-23(20)25(28)32(30,31)22-11-6-5-7-12-22/h5-13,21,25H,3-4,14-19H2,1-2H3
InChIKeyVJYUCEKEDMCDLM-UHFFFAOYSA-N
MW455.62 g/mol
LogP2.96
Rot. Bonds7

About 2-[1-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-[3-(diethylamino)pyrrolidin-1-yl]ethanone

2-[1-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-[3-(diethylamino)pyrrolidin-1-yl]ethanone (PubChem CID 66878210) has the molecular formula C25H33N3O3S and a molecular weight of 455.62 g/mol. Its IUPAC name is 2-[1-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-[3-(diethylamino)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[1-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-[3-(diethylamino)pyrrolidin-1-yl]ethanone
PubChem CID66878210
Molecular FormulaC25H33N3O3S
Molecular Weight455.62 g/mol
Exact Mass455.22
IUPAC Name2-[1-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-[3-(diethylamino)pyrrolidin-1-yl]ethanone
SMILESCCN(CC)C1CCN(C(=O)CN2CCc3ccccc3C2S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C25H33N3O3S/c1-3-26(4-2)21-15-17-27(18-21)24(29)19-28-16-14-20-10-8-9-13-23(20)25(28)32(30,31)22-11-6-5-7-12-22/h5-13,21,25H,3-4,14-19H2,1-2H3
InChIKeyVJYUCEKEDMCDLM-UHFFFAOYSA-N
XLogP2.96
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.62
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-[3-(diethylamino)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-[1-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-[3-(diethylamino)pyrrolidin-1-yl]ethanone (CID 66878210) is 2-[1-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-[3-(diethylamino)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-[1-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-[3-(diethylamino)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-[1-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-[3-(diethylamino)pyrrolidin-1-yl]ethanone is CCN(CC)C1CCN(C(=O)CN2CCc3ccccc3C2S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of 2-[1-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-[3-(diethylamino)pyrrolidin-1-yl]ethanone?
The InChIKey is VJYUCEKEDMCDLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O3S/c1-3-26(4-2)21-15-17-27(18-21)24(29)19-28-16-14-20-10-8-9-13-23(20)25(28)32(30,31)22-11-6-5-7-12-22/h5-13,21,25H,3-4,14-19H2,1-2H3.
What are the key properties of 2-[1-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-[3-(diethylamino)pyrrolidin-1-yl]ethanone?
2-[1-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-[3-(diethylamino)pyrrolidin-1-yl]ethanone has a molecular weight of 455.62 g/mol, XLogP of 2.96, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-[3-(diethylamino)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 66878210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).