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

C23H29N3O3S — CID 56572164

IUPAC[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
SMILESCS(=O)(=O)CCN1CCN(C(=O)c2ccc(N3CCc4ccccc4C3)cc2)CC1
InChIInChI=1S/C23H29N3O3S/c1-30(28,29)17-16-24-12-14-25(15-13-24)23(27)20-6-8-22(9-7-20)26-11-10-19-4-2-3-5-21(19)18-26/h2-9H,10-18H2,1H3
InChIKeyRLBBOYKETURUIR-UHFFFAOYSA-N
MW427.57 g/mol
LogP2.05
Rot. Bonds5

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

[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone (PubChem CID 56572164) has the molecular formula C23H29N3O3S and a molecular weight of 427.57 g/mol. Its IUPAC name is [4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
PubChem CID56572164
Molecular FormulaC23H29N3O3S
Molecular Weight427.57 g/mol
Exact Mass427.19
IUPAC Name[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
SMILESCS(=O)(=O)CCN1CCN(C(=O)c2ccc(N3CCc4ccccc4C3)cc2)CC1
InChIInChI=1S/C23H29N3O3S/c1-30(28,29)17-16-24-12-14-25(15-13-24)23(27)20-6-8-22(9-7-20)26-11-10-19-4-2-3-5-21(19)18-26/h2-9H,10-18H2,1H3
InChIKeyRLBBOYKETURUIR-UHFFFAOYSA-N
XLogP2.05
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

(4-methylphenyl)-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
CID 94448657
2-(2-methylsulfonylethyl)-3,4-dihydro-1H-isoquinoline
CID 141217654
(4-ethylphenyl)-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
CID 94063036
N-ethyl-4-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]benzenesulfonamide
CID 56534024
1-(2-methylsulfonylethyl)-4-phenylpiperazine
CID 70946596
(3-bromophenyl)-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
CID 95753438
[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]-(4-ethylpiperazin-1-yl)methanone
CID 84570648
(2-iodophenyl)-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
CID 95753470
(4-butylphenyl)-[4-(2-methylsulfonylethyl)-1,4-diazepan-1-yl]methanone
CID 134713853
2H-chromen-3-yl-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
CID 95753378
[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 2571794
furan-2-yl-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
CID 94897133

Frequently Asked Questions

What is the IUPAC name of [4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone?
The IUPAC name of [4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone (CID 56572164) is [4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone?
The canonical SMILES for [4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone is CS(=O)(=O)CCN1CCN(C(=O)c2ccc(N3CCc4ccccc4C3)cc2)CC1.
What is the InChIKey of [4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone?
The InChIKey is RLBBOYKETURUIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3S/c1-30(28,29)17-16-24-12-14-25(15-13-24)23(27)20-6-8-22(9-7-20)26-11-10-19-4-2-3-5-21(19)18-26/h2-9H,10-18H2,1H3.
What are the key properties of [4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone?
[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone has a molecular weight of 427.57 g/mol, XLogP of 2.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 56572164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).