[2-(benzylamino)-2-oxoethyl] 2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate

C20H22N2O5S — CID 4210317

IUPAC[2-(benzylamino)-2-oxoethyl] 2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCS(=O)(=O)N1Cc2ccccc2CC1C(=O)OCC(=O)NCc1ccccc1
InChIInChI=1S/C20H22N2O5S/c1-28(25,26)22-13-17-10-6-5-9-16(17)11-18(22)20(24)27-14-19(23)21-12-15-7-3-2-4-8-15/h2-10,18H,11-14H2,1H3,(H,21,23)
InChIKeyLRPZDHNKCWQRDW-UHFFFAOYSA-N
MW402.47 g/mol
LogP1.23
Rot. Bonds6

About [2-(benzylamino)-2-oxoethyl] 2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate

[2-(benzylamino)-2-oxoethyl] 2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 4210317) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol. Its IUPAC name is [2-(benzylamino)-2-oxoethyl] 2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Name[2-(benzylamino)-2-oxoethyl] 2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID4210317
Molecular FormulaC20H22N2O5S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC Name[2-(benzylamino)-2-oxoethyl] 2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCS(=O)(=O)N1Cc2ccccc2CC1C(=O)OCC(=O)NCc1ccccc1
InChIInChI=1S/C20H22N2O5S/c1-28(25,26)22-13-17-10-6-5-9-16(17)11-18(22)20(24)27-14-19(23)21-12-15-7-3-2-4-8-15/h2-10,18H,11-14H2,1H3,(H,21,23)
InChIKeyLRPZDHNKCWQRDW-UHFFFAOYSA-N
XLogP1.23
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(benzylamino)-2-oxoethyl] 2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(benzylamino)-2-oxoethyl] 2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of [2-(benzylamino)-2-oxoethyl] 2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 4210317) is [2-(benzylamino)-2-oxoethyl] 2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for [2-(benzylamino)-2-oxoethyl] 2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for [2-(benzylamino)-2-oxoethyl] 2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate is CS(=O)(=O)N1Cc2ccccc2CC1C(=O)OCC(=O)NCc1ccccc1.
What is the InChIKey of [2-(benzylamino)-2-oxoethyl] 2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is LRPZDHNKCWQRDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5S/c1-28(25,26)22-13-17-10-6-5-9-16(17)11-18(22)20(24)27-14-19(23)21-12-15-7-3-2-4-8-15/h2-10,18H,11-14H2,1H3,(H,21,23).
What are the key properties of [2-(benzylamino)-2-oxoethyl] 2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
[2-(benzylamino)-2-oxoethyl] 2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 402.47 g/mol, XLogP of 1.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylamino)-2-oxoethyl] 2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 4210317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).