[2-(4-methylanilino)-2-oxoethyl] 2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate

C21H24N2O5S — CID 2998169

IUPAC[2-(4-methylanilino)-2-oxoethyl] 2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCCS(=O)(=O)N1Cc2ccccc2CC1C(=O)OCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C21H24N2O5S/c1-3-29(26,27)23-13-17-7-5-4-6-16(17)12-19(23)21(25)28-14-20(24)22-18-10-8-15(2)9-11-18/h4-11,19H,3,12-14H2,1-2H3,(H,22,24)
InChIKeyIBNXVDZYSVZLCN-UHFFFAOYSA-N
MW416.50 g/mol
LogP2.25
Rot. Bonds6

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

[2-(4-methylanilino)-2-oxoethyl] 2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 2998169) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is [2-(4-methylanilino)-2-oxoethyl] 2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Name[2-(4-methylanilino)-2-oxoethyl] 2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID2998169
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC Name[2-(4-methylanilino)-2-oxoethyl] 2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCCS(=O)(=O)N1Cc2ccccc2CC1C(=O)OCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C21H24N2O5S/c1-3-29(26,27)23-13-17-7-5-4-6-16(17)12-19(23)21(25)28-14-20(24)22-18-10-8-15(2)9-11-18/h4-11,19H,3,12-14H2,1-2H3,(H,22,24)
InChIKeyIBNXVDZYSVZLCN-UHFFFAOYSA-N
XLogP2.25
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(4-methylanilino)-2-oxoethyl] 2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of [2-(4-methylanilino)-2-oxoethyl] 2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 2998169) is [2-(4-methylanilino)-2-oxoethyl] 2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for [2-(4-methylanilino)-2-oxoethyl] 2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for [2-(4-methylanilino)-2-oxoethyl] 2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate is CCS(=O)(=O)N1Cc2ccccc2CC1C(=O)OCC(=O)Nc1ccc(C)cc1.
What is the InChIKey of [2-(4-methylanilino)-2-oxoethyl] 2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is IBNXVDZYSVZLCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-3-29(26,27)23-13-17-7-5-4-6-16(17)12-19(23)21(25)28-14-20(24)22-18-10-8-15(2)9-11-18/h4-11,19H,3,12-14H2,1-2H3,(H,22,24).
What are the key properties of [2-(4-methylanilino)-2-oxoethyl] 2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
[2-(4-methylanilino)-2-oxoethyl] 2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 416.50 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylanilino)-2-oxoethyl] 2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 2998169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).