2-phenyl-1-(7-pyrrolidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

C21H24N2O3S — CID 110644452

IUPAC2-phenyl-1-(7-pyrrolidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESO=C(Cc1ccccc1)N1CCc2ccc(S(=O)(=O)N3CCCC3)cc2C1
InChIInChI=1S/C21H24N2O3S/c24-21(14-17-6-2-1-3-7-17)22-13-10-18-8-9-20(15-19(18)16-22)27(25,26)23-11-4-5-12-23/h1-3,6-9,15H,4-5,10-14,16H2
InChIKeyUHFXJKFUFWEELG-UHFFFAOYSA-N
MW384.50 g/mol
LogP2.60
Rot. Bonds4

About 2-phenyl-1-(7-pyrrolidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

2-phenyl-1-(7-pyrrolidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 110644452) has the molecular formula C21H24N2O3S and a molecular weight of 384.50 g/mol. Its IUPAC name is 2-phenyl-1-(7-pyrrolidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name2-phenyl-1-(7-pyrrolidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID110644452
Molecular FormulaC21H24N2O3S
Molecular Weight384.50 g/mol
Exact Mass384.15
IUPAC Name2-phenyl-1-(7-pyrrolidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESO=C(Cc1ccccc1)N1CCc2ccc(S(=O)(=O)N3CCCC3)cc2C1
InChIInChI=1S/C21H24N2O3S/c24-21(14-17-6-2-1-3-7-17)22-13-10-18-8-9-20(15-19(18)16-22)27(25,26)23-11-4-5-12-23/h1-3,6-9,15H,4-5,10-14,16H2
InChIKeyUHFXJKFUFWEELG-UHFFFAOYSA-N
XLogP2.60
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3,3-dimethyl-1-(7-piperidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one
CID 110644483
(2-fluorophenyl)-(7-pyrrolidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 110644446
N,N-dimethyl-7-pyrrolidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 110644460
cyclopentyl-(7-piperidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 110644472
1-[7-(4-hydroxy-4-phenylazepan-1-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 58282894
1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 110365789
3,4-dihydro-1H-isoquinolin-2-yl-(2-methyl-5-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 26532522
2,2-dimethyl-1-[7-(4-methylpiperazin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
CID 70722162
[5-(azepan-1-ylsulfonyl)-2-methylphenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 28590324
2-[3-(2-chlorophenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110632522
1-[7-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxyethanone
CID 70758696
(2-methylpyrazol-3-yl)-(7-pyrrolidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 70769575

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-1-(7-pyrrolidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 2-phenyl-1-(7-pyrrolidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 110644452) is 2-phenyl-1-(7-pyrrolidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 2-phenyl-1-(7-pyrrolidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 2-phenyl-1-(7-pyrrolidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is O=C(Cc1ccccc1)N1CCc2ccc(S(=O)(=O)N3CCCC3)cc2C1.
What is the InChIKey of 2-phenyl-1-(7-pyrrolidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is UHFXJKFUFWEELG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3S/c24-21(14-17-6-2-1-3-7-17)22-13-10-18-8-9-20(15-19(18)16-22)27(25,26)23-11-4-5-12-23/h1-3,6-9,15H,4-5,10-14,16H2.
What are the key properties of 2-phenyl-1-(7-pyrrolidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
2-phenyl-1-(7-pyrrolidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 384.50 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-1-(7-pyrrolidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 110644452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).