[2-(2,6-diethylanilino)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate

C28H30N2O5S — CID 2332636

IUPAC[2-(2,6-diethylanilino)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
SMILESCCc1cccc(CC)c1NC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1
InChIInChI=1S/C28H30N2O5S/c1-3-20-11-7-12-21(4-2)27(20)29-26(31)19-35-28(32)23-13-8-14-25(17-23)36(33,34)30-16-15-22-9-5-6-10-24(22)18-30/h5-14,17H,3-4,15-16,18-19H2,1-2H3,(H,29,31)
InChIKeyARDOEDBASGKWAU-UHFFFAOYSA-N
MW506.62 g/mol
LogP4.35
Rot. Bonds8

About [2-(2,6-diethylanilino)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate

[2-(2,6-diethylanilino)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate (PubChem CID 2332636) has the molecular formula C28H30N2O5S and a molecular weight of 506.62 g/mol. Its IUPAC name is [2-(2,6-diethylanilino)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate.

Molecular Properties

Compound Name[2-(2,6-diethylanilino)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
PubChem CID2332636
Molecular FormulaC28H30N2O5S
Molecular Weight506.62 g/mol
Exact Mass506.19
IUPAC Name[2-(2,6-diethylanilino)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
SMILESCCc1cccc(CC)c1NC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1
InChIInChI=1S/C28H30N2O5S/c1-3-20-11-7-12-21(4-2)27(20)29-26(31)19-35-28(32)23-13-8-14-25(17-23)36(33,34)30-16-15-22-9-5-6-10-24(22)18-30/h5-14,17H,3-4,15-16,18-19H2,1-2H3,(H,29,31)
InChIKeyARDOEDBASGKWAU-UHFFFAOYSA-N
XLogP4.35
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.62
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(2,6-diethylanilino)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate with MolForge

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Related Compounds

2-(((3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)phenyl)carbonyl)amino)benzoic acid
CID 24941254
Anthranilic acid deriv., 3
CID 25263359
2-{[2-Methyl-5-(4-morpholinylsulfonyl)benzoyl]amino}benzoic acid
CID 1251752
[2-Oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-(diethylsulfamoyl)benzoate
CID 2119081
[2-Oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-(methylsulfamoyl)benzoate
CID 2129018
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 2332648
[2-(2,6-Difluoroanilino)-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate
CID 2338052
[2-(2,3-Dimethylanilino)-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate
CID 2338163
[2-(2,6-Diethylanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
CID 2362402
[2-(methylamino)-2-oxoethyl] 2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 2365514
Ethyl 2-[(2-fluoro-5-morpholin-4-ylsulfonylbenzoyl)amino]benzoate
CID 2392189
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 2402288

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-diethylanilino)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate?
The IUPAC name of [2-(2,6-diethylanilino)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate (CID 2332636) is [2-(2,6-diethylanilino)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate.
What is the SMILES notation for [2-(2,6-diethylanilino)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate?
The canonical SMILES for [2-(2,6-diethylanilino)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate is CCc1cccc(CC)c1NC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1.
What is the InChIKey of [2-(2,6-diethylanilino)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate?
The InChIKey is ARDOEDBASGKWAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O5S/c1-3-20-11-7-12-21(4-2)27(20)29-26(31)19-35-28(32)23-13-8-14-25(17-23)36(33,34)30-16-15-22-9-5-6-10-24(22)18-30/h5-14,17H,3-4,15-16,18-19H2,1-2H3,(H,29,31).
What are the key properties of [2-(2,6-diethylanilino)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate?
[2-(2,6-diethylanilino)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate has a molecular weight of 506.62 g/mol, XLogP of 4.35, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-diethylanilino)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate is sourced from PubChem (CID 2332636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).