2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]ethanone

C23H25F2N3O4S — CID 55413913

IUPAC2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCC(=O)N1CCc2ccccc2C1CC(=O)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C23H25F2N3O4S/c1-16(29)28-9-8-17-4-2-3-5-19(17)22(28)15-23(30)26-10-12-27(13-11-26)33(31,32)18-6-7-20(24)21(25)14-18/h2-7,14,22H,8-13,15H2,1H3
InChIKeyIVJPCEXAHJDWKB-UHFFFAOYSA-N
MW477.53 g/mol
LogP2.33
Rot. Bonds4

About 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]ethanone

2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]ethanone (PubChem CID 55413913) has the molecular formula C23H25F2N3O4S and a molecular weight of 477.53 g/mol. Its IUPAC name is 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]ethanone
PubChem CID55413913
Molecular FormulaC23H25F2N3O4S
Molecular Weight477.53 g/mol
Exact Mass477.15
IUPAC Name2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCC(=O)N1CCc2ccccc2C1CC(=O)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C23H25F2N3O4S/c1-16(29)28-9-8-17-4-2-3-5-19(17)22(28)15-23(30)26-10-12-27(13-11-26)33(31,32)18-6-7-20(24)21(25)14-18/h2-7,14,22H,8-13,15H2,1H3
InChIKeyIVJPCEXAHJDWKB-UHFFFAOYSA-N
XLogP2.33
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.53
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanone
CID 55435056
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-1-[4-(adamantane-1-carbonyl)piperazin-1-yl]ethanone
CID 55473938
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-1-(4-methylpiperidin-1-yl)ethanone
CID 134044511
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]ethanone
CID 55808617
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[3-(azepan-1-ylsulfonyl)phenyl]acetamide
CID 55414196
1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3,3-dimethylbutan-1-one
CID 38700227
2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 22109935
2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 45355632
1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]pentan-1-one
CID 78780026
1-[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide
CID 55724646
1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]hexan-1-one
CID 78780039
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
CID 134008540

Frequently Asked Questions

What is the IUPAC name of 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]ethanone (CID 55413913) is 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]ethanone is CC(=O)N1CCc2ccccc2C1CC(=O)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1.
What is the InChIKey of 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]ethanone?
The InChIKey is IVJPCEXAHJDWKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N3O4S/c1-16(29)28-9-8-17-4-2-3-5-19(17)22(28)15-23(30)26-10-12-27(13-11-26)33(31,32)18-6-7-20(24)21(25)14-18/h2-7,14,22H,8-13,15H2,1H3.
What are the key properties of 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]ethanone?
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]ethanone has a molecular weight of 477.53 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 55413913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).