[4-(2,3-dimethylphenyl)piperazin-1-yl]-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl)methanone

C24H31N3O3S — CID 2998045

IUPAC[4-(2,3-dimethylphenyl)piperazin-1-yl]-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl)methanone
SMILESCCS(=O)(=O)N1Cc2ccccc2CC1C(=O)N1CCN(c2cccc(C)c2C)CC1
InChIInChI=1S/C24H31N3O3S/c1-4-31(29,30)27-17-21-10-6-5-9-20(21)16-23(27)24(28)26-14-12-25(13-15-26)22-11-7-8-18(2)19(22)3/h5-11,23H,4,12-17H2,1-3H3
InChIKeyLHGYTJDRSKZZAJ-UHFFFAOYSA-N
MW441.60 g/mol
LogP2.73
Rot. Bonds4

About [4-(2,3-dimethylphenyl)piperazin-1-yl]-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl)methanone

[4-(2,3-dimethylphenyl)piperazin-1-yl]-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl)methanone (PubChem CID 2998045) has the molecular formula C24H31N3O3S and a molecular weight of 441.60 g/mol. Its IUPAC name is [4-(2,3-dimethylphenyl)piperazin-1-yl]-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl)methanone.

Molecular Properties

Compound Name[4-(2,3-dimethylphenyl)piperazin-1-yl]-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl)methanone
PubChem CID2998045
Molecular FormulaC24H31N3O3S
Molecular Weight441.60 g/mol
Exact Mass441.21
IUPAC Name[4-(2,3-dimethylphenyl)piperazin-1-yl]-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl)methanone
SMILESCCS(=O)(=O)N1Cc2ccccc2CC1C(=O)N1CCN(c2cccc(C)c2C)CC1
InChIInChI=1S/C24H31N3O3S/c1-4-31(29,30)27-17-21-10-6-5-9-20(21)16-23(27)24(28)26-14-12-25(13-15-26)22-11-7-8-18(2)19(22)3/h5-11,23H,4,12-17H2,1-3H3
InChIKeyLHGYTJDRSKZZAJ-UHFFFAOYSA-N
XLogP2.73
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.60
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-(2,3-dimethylphenyl)piperazin-1-yl]-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl)methanone 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 [4-(2,3-dimethylphenyl)piperazin-1-yl]-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl)methanone?
The IUPAC name of [4-(2,3-dimethylphenyl)piperazin-1-yl]-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl)methanone (CID 2998045) is [4-(2,3-dimethylphenyl)piperazin-1-yl]-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl)methanone.
What is the SMILES notation for [4-(2,3-dimethylphenyl)piperazin-1-yl]-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl)methanone?
The canonical SMILES for [4-(2,3-dimethylphenyl)piperazin-1-yl]-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl)methanone is CCS(=O)(=O)N1Cc2ccccc2CC1C(=O)N1CCN(c2cccc(C)c2C)CC1.
What is the InChIKey of [4-(2,3-dimethylphenyl)piperazin-1-yl]-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl)methanone?
The InChIKey is LHGYTJDRSKZZAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3S/c1-4-31(29,30)27-17-21-10-6-5-9-20(21)16-23(27)24(28)26-14-12-25(13-15-26)22-11-7-8-18(2)19(22)3/h5-11,23H,4,12-17H2,1-3H3.
What are the key properties of [4-(2,3-dimethylphenyl)piperazin-1-yl]-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl)methanone?
[4-(2,3-dimethylphenyl)piperazin-1-yl]-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl)methanone has a molecular weight of 441.60 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,3-dimethylphenyl)piperazin-1-yl]-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl)methanone is sourced from PubChem (CID 2998045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).