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

C28H30N2O5S — CID 2402288

IUPAC[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
SMILESCc1cccc(C(C)C)c1NC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1
InChIInChI=1S/C28H30N2O5S/c1-19(2)25-13-6-8-20(3)27(25)29-26(31)18-35-28(32)22-11-7-12-24(16-22)36(33,34)30-15-14-21-9-4-5-10-23(21)17-30/h4-13,16,19H,14-15,17-18H2,1-3H3,(H,29,31)
InChIKeyYNDSYKJYBHNLNQ-UHFFFAOYSA-N
MW506.62 g/mol
LogP4.66
Rot. Bonds7

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

[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate (PubChem CID 2402288) has the molecular formula C28H30N2O5S and a molecular weight of 506.62 g/mol. Its IUPAC name is [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate.

Molecular Properties

Compound Name[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
PubChem CID2402288
Molecular FormulaC28H30N2O5S
Molecular Weight506.62 g/mol
Exact Mass506.19
IUPAC Name[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
SMILESCc1cccc(C(C)C)c1NC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1
InChIInChI=1S/C28H30N2O5S/c1-19(2)25-13-6-8-20(3)27(25)29-26(31)18-35-28(32)22-11-7-12-24(16-22)36(33,34)30-15-14-21-9-4-5-10-23(21)17-30/h4-13,16,19H,14-15,17-18H2,1-3H3,(H,29,31)
InChIKeyYNDSYKJYBHNLNQ-UHFFFAOYSA-N
XLogP4.66
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.62
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate 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-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate?
The IUPAC name of [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate (CID 2402288) is [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate.
What is the SMILES notation for [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate?
The canonical SMILES for [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate is Cc1cccc(C(C)C)c1NC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1.
What is the InChIKey of [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate?
The InChIKey is YNDSYKJYBHNLNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O5S/c1-19(2)25-13-6-8-20(3)27(25)29-26(31)18-35-28(32)22-11-7-12-24(16-22)36(33,34)30-15-14-21-9-4-5-10-23(21)17-30/h4-13,16,19H,14-15,17-18H2,1-3H3,(H,29,31).
What are the key properties of [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate?
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate has a molecular weight of 506.62 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate is sourced from PubChem (CID 2402288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).