6-methylsulfanyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide

C10H14N2O2S2 — CID 155202858

IUPAC6-methylsulfanyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide
SMILESCSc1ccc2c(c1)CCN(S(N)(=O)=O)C2
InChIInChI=1S/C10H14N2O2S2/c1-15-10-3-2-9-7-12(16(11,13)14)5-4-8(9)6-10/h2-3,6H,4-5,7H2,1H3,(H2,11,13,14)
InChIKeyOAKZLIHSNWDFKD-UHFFFAOYSA-N
MW258.37 g/mol
LogP0.97
Rot. Bonds2

About 6-methylsulfanyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide

6-methylsulfanyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide (PubChem CID 155202858) has the molecular formula C10H14N2O2S2 and a molecular weight of 258.37 g/mol. Its IUPAC name is 6-methylsulfanyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide.

Molecular Properties

Compound Name6-methylsulfanyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide
PubChem CID155202858
Molecular FormulaC10H14N2O2S2
Molecular Weight258.37 g/mol
Exact Mass258.05
IUPAC Name6-methylsulfanyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide
SMILESCSc1ccc2c(c1)CCN(S(N)(=O)=O)C2
InChIInChI=1S/C10H14N2O2S2/c1-15-10-3-2-9-7-12(16(11,13)14)5-4-8(9)6-10/h2-3,6H,4-5,7H2,1H3,(H2,11,13,14)
InChIKeyOAKZLIHSNWDFKD-UHFFFAOYSA-N
XLogP0.97
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-methyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 162521919
1-(5-methylsulfanyl-1,3-dihydroisoindol-2-yl)ethanone
CID 142024980
6-tert-butyl-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline
CID 58093793
6-(3-methyl-4-oxophthalazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 163947548
6-tert-butyl-3,4-dihydro-1H-isoquinoline-2-sulfonyl fluoride
CID 154880759
bis((E)-but-2-enedioic acid);3,4-dihydro-1H-isoquinoline-2-sulfonamide;hydrate
CID 174678809
6-bromo-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 86819533
2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-amine
CID 28707249
6-(4-oxo-1H-phthalazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 169491426
2-N,2-N-dimethyl-3,4-dihydro-1H-isoquinoline-2,7-disulfonamide
CID 110294126
2-N-methyl-3,4-dihydro-1H-isoquinoline-2,7-disulfonamide
CID 110632546
2-(4-fluoro-2-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110294139

Frequently Asked Questions

What is the IUPAC name of 6-methylsulfanyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
The IUPAC name of 6-methylsulfanyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide (CID 155202858) is 6-methylsulfanyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide.
What is the SMILES notation for 6-methylsulfanyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
The canonical SMILES for 6-methylsulfanyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide is CSc1ccc2c(c1)CCN(S(N)(=O)=O)C2.
What is the InChIKey of 6-methylsulfanyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
The InChIKey is OAKZLIHSNWDFKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2S2/c1-15-10-3-2-9-7-12(16(11,13)14)5-4-8(9)6-10/h2-3,6H,4-5,7H2,1H3,(H2,11,13,14).
What are the key properties of 6-methylsulfanyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
6-methylsulfanyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide has a molecular weight of 258.37 g/mol, XLogP of 0.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylsulfanyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide is sourced from PubChem (CID 155202858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).