N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2-ethoxyphenyl)benzenesulfonamide

C25H26N2O4S — CID 1129490

IUPACN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2-ethoxyphenyl)benzenesulfonamide
SMILESCCOc1ccccc1N(CC(=O)N1CCc2ccccc2C1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H26N2O4S/c1-2-31-24-15-9-8-14-23(24)27(32(29,30)22-12-4-3-5-13-22)19-25(28)26-17-16-20-10-6-7-11-21(20)18-26/h3-15H,2,16-19H2,1H3
InChIKeyLLBYHMBOUKCETP-UHFFFAOYSA-N
MW450.56 g/mol
LogP3.87
Rot. Bonds7

About N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2-ethoxyphenyl)benzenesulfonamide

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2-ethoxyphenyl)benzenesulfonamide (PubChem CID 1129490) has the molecular formula C25H26N2O4S and a molecular weight of 450.56 g/mol. Its IUPAC name is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2-ethoxyphenyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2-ethoxyphenyl)benzenesulfonamide
PubChem CID1129490
Molecular FormulaC25H26N2O4S
Molecular Weight450.56 g/mol
Exact Mass450.16
IUPAC NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2-ethoxyphenyl)benzenesulfonamide
SMILESCCOc1ccccc1N(CC(=O)N1CCc2ccccc2C1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H26N2O4S/c1-2-31-24-15-9-8-14-23(24)27(32(29,30)22-12-4-3-5-13-22)19-25(28)26-17-16-20-10-6-7-11-21(20)18-26/h3-15H,2,16-19H2,1H3
InChIKeyLLBYHMBOUKCETP-UHFFFAOYSA-N
XLogP3.87
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2-ethoxyphenyl)benzenesulfonamide?
The IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2-ethoxyphenyl)benzenesulfonamide (CID 1129490) is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2-ethoxyphenyl)benzenesulfonamide.
What is the SMILES notation for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2-ethoxyphenyl)benzenesulfonamide?
The canonical SMILES for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2-ethoxyphenyl)benzenesulfonamide is CCOc1ccccc1N(CC(=O)N1CCc2ccccc2C1)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2-ethoxyphenyl)benzenesulfonamide?
The InChIKey is LLBYHMBOUKCETP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O4S/c1-2-31-24-15-9-8-14-23(24)27(32(29,30)22-12-4-3-5-13-22)19-25(28)26-17-16-20-10-6-7-11-21(20)18-26/h3-15H,2,16-19H2,1H3.
What are the key properties of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2-ethoxyphenyl)benzenesulfonamide?
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2-ethoxyphenyl)benzenesulfonamide has a molecular weight of 450.56 g/mol, XLogP of 3.87, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2-ethoxyphenyl)benzenesulfonamide is sourced from PubChem (CID 1129490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).