1-methylsulfonyl-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)methanesulfonamide

C11H16N2O4S2 — CID 82842529

IUPAC1-methylsulfonyl-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)methanesulfonamide
SMILESCS(=O)(=O)CS(=O)(=O)Nc1cccc2c1CCNC2
InChIInChI=1S/C11H16N2O4S2/c1-18(14,15)8-19(16,17)13-11-4-2-3-9-7-12-6-5-10(9)11/h2-4,12-13H,5-8H2,1H3
InChIKeyIVLSLLVSXYOEFO-UHFFFAOYSA-N
MW304.39 g/mol
LogP0.08
Rot. Bonds4

About 1-methylsulfonyl-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)methanesulfonamide

1-methylsulfonyl-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)methanesulfonamide (PubChem CID 82842529) has the molecular formula C11H16N2O4S2 and a molecular weight of 304.39 g/mol. Its IUPAC name is 1-methylsulfonyl-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)methanesulfonamide.

Molecular Properties

Compound Name1-methylsulfonyl-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)methanesulfonamide
PubChem CID82842529
Molecular FormulaC11H16N2O4S2
Molecular Weight304.39 g/mol
Exact Mass304.06
IUPAC Name1-methylsulfonyl-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)methanesulfonamide
SMILESCS(=O)(=O)CS(=O)(=O)Nc1cccc2c1CCNC2
InChIInChI=1S/C11H16N2O4S2/c1-18(14,15)8-19(16,17)13-11-4-2-3-9-7-12-6-5-10(9)11/h2-4,12-13H,5-8H2,1H3
InChIKeyIVLSLLVSXYOEFO-UHFFFAOYSA-N
XLogP0.08
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(sulfamoylamino)-1,2,3,4-tetrahydroisoquinoline
CID 114959084
1-cyclohexyl-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)methanesulfonamide
CID 61454005
N-(1,2,3,4-tetrahydroisoquinolin-5-yl)benzenesulfonamide;hydrochloride
CID 21271748
3-methyl-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)benzenesulfonamide
CID 43808517
4-methyl-2-oxo-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)-3H-1,3-thiazole-5-sulfonamide
CID 80547490
1,1-dioxo-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)thiolane-3-sulfonamide
CID 80547650
3-chloro-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)benzenesulfonamide
CID 80547847
5-ethyl-2-methoxy-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)benzenesulfonamide;hydrochloride
CID 69076668
4-fluoro-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)naphthalene-1-sulfonamide;hydrochloride
CID 67985273
8-(sulfamoylamino)-1,2,3,4-tetrahydroisoquinoline
CID 114959099
7-methyl-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)-2H-[1,2,5]thiadiazolo[2,3-a]pyridine-4-sulfonamide
CID 67984214
N-(4-methylpentan-2-yl)-1,2,3,4-tetrahydroisoquinolin-5-amine
CID 114284711

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)methanesulfonamide?
The IUPAC name of 1-methylsulfonyl-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)methanesulfonamide (CID 82842529) is 1-methylsulfonyl-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)methanesulfonamide.
What is the SMILES notation for 1-methylsulfonyl-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)methanesulfonamide?
The canonical SMILES for 1-methylsulfonyl-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)methanesulfonamide is CS(=O)(=O)CS(=O)(=O)Nc1cccc2c1CCNC2.
What is the InChIKey of 1-methylsulfonyl-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)methanesulfonamide?
The InChIKey is IVLSLLVSXYOEFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4S2/c1-18(14,15)8-19(16,17)13-11-4-2-3-9-7-12-6-5-10(9)11/h2-4,12-13H,5-8H2,1H3.
What are the key properties of 1-methylsulfonyl-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)methanesulfonamide?
1-methylsulfonyl-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)methanesulfonamide has a molecular weight of 304.39 g/mol, XLogP of 0.08, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)methanesulfonamide is sourced from PubChem (CID 82842529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).