5-[(1-ethyl-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1,3-dihydrobenzimidazol-2-one

C19H21N3O3S — CID 110628179

IUPAC5-[(1-ethyl-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1,3-dihydrobenzimidazol-2-one
SMILESCCC1c2ccc(C)cc2CCN1S(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C19H21N3O3S/c1-3-18-15-6-4-12(2)10-13(15)8-9-22(18)26(24,25)14-5-7-16-17(11-14)21-19(23)20-16/h4-7,10-11,18H,3,8-9H2,1-2H3,(H2,20,21,23)
InChIKeyJKFLYETVVWXUAY-UHFFFAOYSA-N
MW371.46 g/mol
LogP2.86
Rot. Bonds3

About 5-[(1-ethyl-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1,3-dihydrobenzimidazol-2-one

5-[(1-ethyl-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1,3-dihydrobenzimidazol-2-one (PubChem CID 110628179) has the molecular formula C19H21N3O3S and a molecular weight of 371.46 g/mol. Its IUPAC name is 5-[(1-ethyl-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[(1-ethyl-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1,3-dihydrobenzimidazol-2-one
PubChem CID110628179
Molecular FormulaC19H21N3O3S
Molecular Weight371.46 g/mol
Exact Mass371.13
IUPAC Name5-[(1-ethyl-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1,3-dihydrobenzimidazol-2-one
SMILESCCC1c2ccc(C)cc2CCN1S(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C19H21N3O3S/c1-3-18-15-6-4-12(2)10-13(15)8-9-22(18)26(24,25)14-5-7-16-17(11-14)21-19(23)20-16/h4-7,10-11,18H,3,8-9H2,1-2H3,(H2,20,21,23)
InChIKeyJKFLYETVVWXUAY-UHFFFAOYSA-N
XLogP2.86
TPSA86.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 5-[(1-ethyl-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1,3-dihydrobenzimidazol-2-one 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 5-[(1-ethyl-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[(1-ethyl-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1,3-dihydrobenzimidazol-2-one (CID 110628179) is 5-[(1-ethyl-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[(1-ethyl-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[(1-ethyl-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1,3-dihydrobenzimidazol-2-one is CCC1c2ccc(C)cc2CCN1S(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1.
What is the InChIKey of 5-[(1-ethyl-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is JKFLYETVVWXUAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S/c1-3-18-15-6-4-12(2)10-13(15)8-9-22(18)26(24,25)14-5-7-16-17(11-14)21-19(23)20-16/h4-7,10-11,18H,3,8-9H2,1-2H3,(H2,20,21,23).
What are the key properties of 5-[(1-ethyl-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1,3-dihydrobenzimidazol-2-one?
5-[(1-ethyl-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 371.46 g/mol, XLogP of 2.86, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-ethyl-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 110628179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).