(2-anilino-2-oxoethyl) 2-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate

C25H24N2O5S — CID 3655300

IUPAC(2-anilino-2-oxoethyl) 2-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate
SMILESO=C(COC(=O)CC1c2ccccc2CCN1S(=O)(=O)c1ccccc1)Nc1ccccc1
InChIInChI=1S/C25H24N2O5S/c28-24(26-20-10-3-1-4-11-20)18-32-25(29)17-23-22-14-8-7-9-19(22)15-16-27(23)33(30,31)21-12-5-2-6-13-21/h1-14,23H,15-18H2,(H,26,28)
InChIKeyIZYUIVCCCKQMRH-UHFFFAOYSA-N
MW464.54 g/mol
LogP3.55
Rot. Bonds7

About (2-anilino-2-oxoethyl) 2-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate

(2-anilino-2-oxoethyl) 2-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate (PubChem CID 3655300) has the molecular formula C25H24N2O5S and a molecular weight of 464.54 g/mol. Its IUPAC name is (2-anilino-2-oxoethyl) 2-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate.

Molecular Properties

Compound Name(2-anilino-2-oxoethyl) 2-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate
PubChem CID3655300
Molecular FormulaC25H24N2O5S
Molecular Weight464.54 g/mol
Exact Mass464.14
IUPAC Name(2-anilino-2-oxoethyl) 2-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate
SMILESO=C(COC(=O)CC1c2ccccc2CCN1S(=O)(=O)c1ccccc1)Nc1ccccc1
InChIInChI=1S/C25H24N2O5S/c28-24(26-20-10-3-1-4-11-20)18-32-25(29)17-23-22-14-8-7-9-19(22)15-16-27(23)33(30,31)21-12-5-2-6-13-21/h1-14,23H,15-18H2,(H,26,28)
InChIKeyIZYUIVCCCKQMRH-UHFFFAOYSA-N
XLogP3.55
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-anilino-2-oxoethyl) 2-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The IUPAC name of (2-anilino-2-oxoethyl) 2-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate (CID 3655300) is (2-anilino-2-oxoethyl) 2-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate.
What is the SMILES notation for (2-anilino-2-oxoethyl) 2-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The canonical SMILES for (2-anilino-2-oxoethyl) 2-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate is O=C(COC(=O)CC1c2ccccc2CCN1S(=O)(=O)c1ccccc1)Nc1ccccc1.
What is the InChIKey of (2-anilino-2-oxoethyl) 2-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The InChIKey is IZYUIVCCCKQMRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O5S/c28-24(26-20-10-3-1-4-11-20)18-32-25(29)17-23-22-14-8-7-9-19(22)15-16-27(23)33(30,31)21-12-5-2-6-13-21/h1-14,23H,15-18H2,(H,26,28).
What are the key properties of (2-anilino-2-oxoethyl) 2-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
(2-anilino-2-oxoethyl) 2-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate has a molecular weight of 464.54 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-anilino-2-oxoethyl) 2-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate is sourced from PubChem (CID 3655300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).