1-[3-[4-(2-fluorophenyl)sulfonylpiperazine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

C22H24FN3O4S — CID 4967697

IUPAC1-[3-[4-(2-fluorophenyl)sulfonylpiperazine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESCC(=O)N1Cc2ccccc2CC1C(=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1
InChIInChI=1S/C22H24FN3O4S/c1-16(27)26-15-18-7-3-2-6-17(18)14-20(26)22(28)24-10-12-25(13-11-24)31(29,30)21-9-5-4-8-19(21)23/h2-9,20H,10-15H2,1H3
InChIKeyHNDXUALNYDCEQO-UHFFFAOYSA-N
MW445.52 g/mol
LogP1.63
Rot. Bonds3

About 1-[3-[4-(2-fluorophenyl)sulfonylpiperazine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

1-[3-[4-(2-fluorophenyl)sulfonylpiperazine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (PubChem CID 4967697) has the molecular formula C22H24FN3O4S and a molecular weight of 445.52 g/mol. Its IUPAC name is 1-[3-[4-(2-fluorophenyl)sulfonylpiperazine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

Molecular Properties

Compound Name1-[3-[4-(2-fluorophenyl)sulfonylpiperazine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
PubChem CID4967697
Molecular FormulaC22H24FN3O4S
Molecular Weight445.52 g/mol
Exact Mass445.15
IUPAC Name1-[3-[4-(2-fluorophenyl)sulfonylpiperazine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESCC(=O)N1Cc2ccccc2CC1C(=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1
InChIInChI=1S/C22H24FN3O4S/c1-16(27)26-15-18-7-3-2-6-17(18)14-20(26)22(28)24-10-12-25(13-11-24)31(29,30)21-9-5-4-8-19(21)23/h2-9,20H,10-15H2,1H3
InChIKeyHNDXUALNYDCEQO-UHFFFAOYSA-N
XLogP1.63
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[3-[4-(2-fluorophenyl)sulfonylpiperazine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone with MolForge

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Related Compounds

(3S)-3-[4-(2-fluorophenyl)sulfonylpiperazine-1-carbonyl]-3,4-dihydroisochromen-1-one
CID 8570486
(2,2-dichlorocyclopropyl)-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 78780160
(3R)-2-(2-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 2384523
1-[3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 136515730
(3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 2303227
(6R)-1-acetyl-4-(2-fluorophenyl)sulfonyl-1,4-diazepane-6-carboxamide
CID 124986027
N-(1-cyclopropylethyl)-4-(2-fluorophenyl)sulfonylpiperazine-1-carboxamide
CID 17449698
N-(4-acetamidophenyl)-2-(2-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 3406104
1-[(3R)-3-[(2S)-2-ethylmorpholine-4-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 95284341
methyl (3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 101383894
(3R)-3-[4-(2,6-difluorophenyl)sulfonylpiperazine-1-carbonyl]-3,4-dihydroisochromen-1-one
CID 26539460
1-[2-(4-ethylpiperazine-1-carbonyl)-2,3-dihydroindol-1-yl]ethanone
CID 20954290

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(2-fluorophenyl)sulfonylpiperazine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The IUPAC name of 1-[3-[4-(2-fluorophenyl)sulfonylpiperazine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (CID 4967697) is 1-[3-[4-(2-fluorophenyl)sulfonylpiperazine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.
What is the SMILES notation for 1-[3-[4-(2-fluorophenyl)sulfonylpiperazine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The canonical SMILES for 1-[3-[4-(2-fluorophenyl)sulfonylpiperazine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is CC(=O)N1Cc2ccccc2CC1C(=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1.
What is the InChIKey of 1-[3-[4-(2-fluorophenyl)sulfonylpiperazine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The InChIKey is HNDXUALNYDCEQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O4S/c1-16(27)26-15-18-7-3-2-6-17(18)14-20(26)22(28)24-10-12-25(13-11-24)31(29,30)21-9-5-4-8-19(21)23/h2-9,20H,10-15H2,1H3.
What are the key properties of 1-[3-[4-(2-fluorophenyl)sulfonylpiperazine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
1-[3-[4-(2-fluorophenyl)sulfonylpiperazine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone has a molecular weight of 445.52 g/mol, XLogP of 1.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(2-fluorophenyl)sulfonylpiperazine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is sourced from PubChem (CID 4967697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).