3,4-dihydro-1H-isoquinolin-2-yl-[3-[(4-ethylsulfonylpiperazin-1-yl)methyl]phenyl]methanone

C23H29N3O3S — CID 43920503

IUPAC3,4-dihydro-1H-isoquinolin-2-yl-[3-[(4-ethylsulfonylpiperazin-1-yl)methyl]phenyl]methanone
SMILESCCS(=O)(=O)N1CCN(Cc2cccc(C(=O)N3CCc4ccccc4C3)c2)CC1
InChIInChI=1S/C23H29N3O3S/c1-2-30(28,29)26-14-12-24(13-15-26)17-19-6-5-9-21(16-19)23(27)25-11-10-20-7-3-4-8-22(20)18-25/h3-9,16H,2,10-15,17-18H2,1H3
InChIKeySQOPWZUDRZTPCJ-UHFFFAOYSA-N
MW427.57 g/mol
LogP2.35
Rot. Bonds5

About 3,4-dihydro-1H-isoquinolin-2-yl-[3-[(4-ethylsulfonylpiperazin-1-yl)methyl]phenyl]methanone

3,4-dihydro-1H-isoquinolin-2-yl-[3-[(4-ethylsulfonylpiperazin-1-yl)methyl]phenyl]methanone (PubChem CID 43920503) has the molecular formula C23H29N3O3S and a molecular weight of 427.57 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinolin-2-yl-[3-[(4-ethylsulfonylpiperazin-1-yl)methyl]phenyl]methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isoquinolin-2-yl-[3-[(4-ethylsulfonylpiperazin-1-yl)methyl]phenyl]methanone
PubChem CID43920503
Molecular FormulaC23H29N3O3S
Molecular Weight427.57 g/mol
Exact Mass427.19
IUPAC Name3,4-dihydro-1H-isoquinolin-2-yl-[3-[(4-ethylsulfonylpiperazin-1-yl)methyl]phenyl]methanone
SMILESCCS(=O)(=O)N1CCN(Cc2cccc(C(=O)N3CCc4ccccc4C3)c2)CC1
InChIInChI=1S/C23H29N3O3S/c1-2-30(28,29)26-14-12-24(13-15-26)17-19-6-5-9-21(16-19)23(27)25-11-10-20-7-3-4-8-22(20)18-25/h3-9,16H,2,10-15,17-18H2,1H3
InChIKeySQOPWZUDRZTPCJ-UHFFFAOYSA-N
XLogP2.35
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3,4-dihydro-1H-isoquinolin-2-yl-[3-[(4-ethylsulfonylpiperazin-1-yl)methyl]phenyl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-butan-2-yl-3-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43918442
3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-(3-methoxypropyl)benzamide
CID 43918902
3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-pentan-2-ylbenzamide
CID 43924692
3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-(4-phenylbutan-2-yl)benzamide
CID 43925854
3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-[2-(morpholine-4-carbonyl)phenyl]benzamide
CID 38097553
N-(4-bromophenyl)-3-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43919553
N-butan-2-yl-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenesulfonamide
CID 109062908
N-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methyl]-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide
CID 43918029
[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-piperidin-1-ylmethanone
CID 10828160
3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-(3-propan-2-yloxypropyl)benzamide
CID 43924519
3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-pentylbenzamide
CID 109055330
3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-(furan-2-ylmethyl)benzamide
CID 43921245

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[3-[(4-ethylsulfonylpiperazin-1-yl)methyl]phenyl]methanone?
The IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[3-[(4-ethylsulfonylpiperazin-1-yl)methyl]phenyl]methanone (CID 43920503) is 3,4-dihydro-1H-isoquinolin-2-yl-[3-[(4-ethylsulfonylpiperazin-1-yl)methyl]phenyl]methanone.
What is the SMILES notation for 3,4-dihydro-1H-isoquinolin-2-yl-[3-[(4-ethylsulfonylpiperazin-1-yl)methyl]phenyl]methanone?
The canonical SMILES for 3,4-dihydro-1H-isoquinolin-2-yl-[3-[(4-ethylsulfonylpiperazin-1-yl)methyl]phenyl]methanone is CCS(=O)(=O)N1CCN(Cc2cccc(C(=O)N3CCc4ccccc4C3)c2)CC1.
What is the InChIKey of 3,4-dihydro-1H-isoquinolin-2-yl-[3-[(4-ethylsulfonylpiperazin-1-yl)methyl]phenyl]methanone?
The InChIKey is SQOPWZUDRZTPCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3S/c1-2-30(28,29)26-14-12-24(13-15-26)17-19-6-5-9-21(16-19)23(27)25-11-10-20-7-3-4-8-22(20)18-25/h3-9,16H,2,10-15,17-18H2,1H3.
What are the key properties of 3,4-dihydro-1H-isoquinolin-2-yl-[3-[(4-ethylsulfonylpiperazin-1-yl)methyl]phenyl]methanone?
3,4-dihydro-1H-isoquinolin-2-yl-[3-[(4-ethylsulfonylpiperazin-1-yl)methyl]phenyl]methanone has a molecular weight of 427.57 g/mol, XLogP of 2.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isoquinolin-2-yl-[3-[(4-ethylsulfonylpiperazin-1-yl)methyl]phenyl]methanone is sourced from PubChem (CID 43920503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).