(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methylsulfonyl-2-propan-2-ylsulfanylphenyl)methanone

C20H22ClNO3S2 — CID 57445252

IUPAC(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methylsulfonyl-2-propan-2-ylsulfanylphenyl)methanone
SMILESCC(C)Sc1ccc(S(C)(=O)=O)cc1C(=O)N1CCc2cc(Cl)ccc2C1
InChIInChI=1S/C20H22ClNO3S2/c1-13(2)26-19-7-6-17(27(3,24)25)11-18(19)20(23)22-9-8-14-10-16(21)5-4-15(14)12-22/h4-7,10-11,13H,8-9,12H2,1-3H3
InChIKeyZIBZHNAQKQKZCF-UHFFFAOYSA-N
MW423.99 g/mol
LogP4.44
Rot. Bonds4

About (6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methylsulfonyl-2-propan-2-ylsulfanylphenyl)methanone

(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methylsulfonyl-2-propan-2-ylsulfanylphenyl)methanone (PubChem CID 57445252) has the molecular formula C20H22ClNO3S2 and a molecular weight of 423.99 g/mol. Its IUPAC name is (6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methylsulfonyl-2-propan-2-ylsulfanylphenyl)methanone.

Molecular Properties

Compound Name(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methylsulfonyl-2-propan-2-ylsulfanylphenyl)methanone
PubChem CID57445252
Molecular FormulaC20H22ClNO3S2
Molecular Weight423.99 g/mol
Exact Mass423.07
IUPAC Name(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methylsulfonyl-2-propan-2-ylsulfanylphenyl)methanone
SMILESCC(C)Sc1ccc(S(C)(=O)=O)cc1C(=O)N1CCc2cc(Cl)ccc2C1
InChIInChI=1S/C20H22ClNO3S2/c1-13(2)26-19-7-6-17(27(3,24)25)11-18(19)20(23)22-9-8-14-10-16(21)5-4-15(14)12-22/h4-7,10-11,13H,8-9,12H2,1-3H3
InChIKeyZIBZHNAQKQKZCF-UHFFFAOYSA-N
XLogP4.44
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.99
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methylsulfonyl-2-propan-2-ylsulfanylphenyl)methanone?
The IUPAC name of (6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methylsulfonyl-2-propan-2-ylsulfanylphenyl)methanone (CID 57445252) is (6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methylsulfonyl-2-propan-2-ylsulfanylphenyl)methanone.
What is the SMILES notation for (6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methylsulfonyl-2-propan-2-ylsulfanylphenyl)methanone?
The canonical SMILES for (6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methylsulfonyl-2-propan-2-ylsulfanylphenyl)methanone is CC(C)Sc1ccc(S(C)(=O)=O)cc1C(=O)N1CCc2cc(Cl)ccc2C1.
What is the InChIKey of (6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methylsulfonyl-2-propan-2-ylsulfanylphenyl)methanone?
The InChIKey is ZIBZHNAQKQKZCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO3S2/c1-13(2)26-19-7-6-17(27(3,24)25)11-18(19)20(23)22-9-8-14-10-16(21)5-4-15(14)12-22/h4-7,10-11,13H,8-9,12H2,1-3H3.
What are the key properties of (6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methylsulfonyl-2-propan-2-ylsulfanylphenyl)methanone?
(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methylsulfonyl-2-propan-2-ylsulfanylphenyl)methanone has a molecular weight of 423.99 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methylsulfonyl-2-propan-2-ylsulfanylphenyl)methanone is sourced from PubChem (CID 57445252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).