7-chloro-N-[[7-chloro-8-(1,1,2,2-tetrafluoroethylsulfanyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]-8-(1,1,2,2-tetrafluoroethylsulfanyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide

C22H19Cl2F8N3O4S4 — CID 12823222

IUPAC7-chloro-N-[[7-chloro-8-(1,1,2,2-tetrafluoroethylsulfanyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]-8-(1,1,2,2-tetrafluoroethylsulfanyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide
SMILESO=S(=O)(NS(=O)(=O)N1CCc2ccc(Cl)c(SC(F)(F)C(F)F)c2C1)N1CCc2ccc(Cl)c(SC(F)(F)C(F)F)c2C1
InChIInChI=1S/C22H19Cl2F8N3O4S4/c23-15-3-1-11-5-7-34(9-13(11)17(15)40-21(29,30)19(25)26)42(36,37)33-43(38,39)35-8-6-12-2-4-16(24)18(14(12)10-35)41-22(31,32)20(27)28/h1-4,19-20,33H,5-10H2
InChIKeyYFVOMCLSZXXYKQ-UHFFFAOYSA-N
MW740.57 g/mol
LogP6.39
Rot. Bonds10

About 7-chloro-N-[[7-chloro-8-(1,1,2,2-tetrafluoroethylsulfanyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]-8-(1,1,2,2-tetrafluoroethylsulfanyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide

7-chloro-N-[[7-chloro-8-(1,1,2,2-tetrafluoroethylsulfanyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]-8-(1,1,2,2-tetrafluoroethylsulfanyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide (PubChem CID 12823222) has the molecular formula C22H19Cl2F8N3O4S4 and a molecular weight of 740.57 g/mol. Its IUPAC name is 7-chloro-N-[[7-chloro-8-(1,1,2,2-tetrafluoroethylsulfanyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]-8-(1,1,2,2-tetrafluoroethylsulfanyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide.

Molecular Properties

Compound Name7-chloro-N-[[7-chloro-8-(1,1,2,2-tetrafluoroethylsulfanyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]-8-(1,1,2,2-tetrafluoroethylsulfanyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide
PubChem CID12823222
Molecular FormulaC22H19Cl2F8N3O4S4
Molecular Weight740.57 g/mol
Exact Mass738.95
IUPAC Name7-chloro-N-[[7-chloro-8-(1,1,2,2-tetrafluoroethylsulfanyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]-8-(1,1,2,2-tetrafluoroethylsulfanyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide
SMILESO=S(=O)(NS(=O)(=O)N1CCc2ccc(Cl)c(SC(F)(F)C(F)F)c2C1)N1CCc2ccc(Cl)c(SC(F)(F)C(F)F)c2C1
InChIInChI=1S/C22H19Cl2F8N3O4S4/c23-15-3-1-11-5-7-34(9-13(11)17(15)40-21(29,30)19(25)26)42(36,37)33-43(38,39)35-8-6-12-2-4-16(24)18(14(12)10-35)41-22(31,32)20(27)28/h1-4,19-20,33H,5-10H2
InChIKeyYFVOMCLSZXXYKQ-UHFFFAOYSA-N
XLogP6.39
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.57
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 7-chloro-N-[[7-chloro-8-(1,1,2,2-tetrafluoroethylsulfanyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]-8-(1,1,2,2-tetrafluoroethylsulfanyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide with MolForge

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Related Compounds

6,7,8-trichloro-N-[(6,7,8-trichloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 12823224
7,8-dichloro-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-3,4-dihydro-1H-isoquinoline
CID 166317926
N-[(5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 12823223
7-chloro-2,8-dimethyl-3,4-dihydro-1H-isoquinoline
CID 84666615
1-(7-chloro-6-hydroxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone
CID 58757109
N-[6-chloro-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 59585776
7-chloro-6-[[4-[4-(trifluoromethyl)phenyl]sulfonylphenyl]methylsulfanyl]-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 66706832
(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl) trifluoromethanesulfonate
CID 59158901
8-methyl-2-propan-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline
CID 58777927
N-[(2S)-3-methylbutan-2-yl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 30747014
N-[6-chloro-2-(2,2,2-trifluoroethylsulfonyl)-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide
CID 59585873
8-amino-N-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 114816263

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[[7-chloro-8-(1,1,2,2-tetrafluoroethylsulfanyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]-8-(1,1,2,2-tetrafluoroethylsulfanyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
The IUPAC name of 7-chloro-N-[[7-chloro-8-(1,1,2,2-tetrafluoroethylsulfanyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]-8-(1,1,2,2-tetrafluoroethylsulfanyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide (CID 12823222) is 7-chloro-N-[[7-chloro-8-(1,1,2,2-tetrafluoroethylsulfanyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]-8-(1,1,2,2-tetrafluoroethylsulfanyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide.
What is the SMILES notation for 7-chloro-N-[[7-chloro-8-(1,1,2,2-tetrafluoroethylsulfanyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]-8-(1,1,2,2-tetrafluoroethylsulfanyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
The canonical SMILES for 7-chloro-N-[[7-chloro-8-(1,1,2,2-tetrafluoroethylsulfanyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]-8-(1,1,2,2-tetrafluoroethylsulfanyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide is O=S(=O)(NS(=O)(=O)N1CCc2ccc(Cl)c(SC(F)(F)C(F)F)c2C1)N1CCc2ccc(Cl)c(SC(F)(F)C(F)F)c2C1.
What is the InChIKey of 7-chloro-N-[[7-chloro-8-(1,1,2,2-tetrafluoroethylsulfanyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]-8-(1,1,2,2-tetrafluoroethylsulfanyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
The InChIKey is YFVOMCLSZXXYKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2F8N3O4S4/c23-15-3-1-11-5-7-34(9-13(11)17(15)40-21(29,30)19(25)26)42(36,37)33-43(38,39)35-8-6-12-2-4-16(24)18(14(12)10-35)41-22(31,32)20(27)28/h1-4,19-20,33H,5-10H2.
What are the key properties of 7-chloro-N-[[7-chloro-8-(1,1,2,2-tetrafluoroethylsulfanyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]-8-(1,1,2,2-tetrafluoroethylsulfanyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
7-chloro-N-[[7-chloro-8-(1,1,2,2-tetrafluoroethylsulfanyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]-8-(1,1,2,2-tetrafluoroethylsulfanyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide has a molecular weight of 740.57 g/mol, XLogP of 6.39, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[[7-chloro-8-(1,1,2,2-tetrafluoroethylsulfanyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]-8-(1,1,2,2-tetrafluoroethylsulfanyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide is sourced from PubChem (CID 12823222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).