1,1-dioxo-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)thiolane-3-sulfonamide

C13H18N2O4S2 — CID 80547650

IUPAC1,1-dioxo-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)thiolane-3-sulfonamide
SMILESO=S1(=O)CCC(S(=O)(=O)Nc2cccc3c2CCNC3)C1
InChIInChI=1S/C13H18N2O4S2/c16-20(17)7-5-11(9-20)21(18,19)15-13-3-1-2-10-8-14-6-4-12(10)13/h1-3,11,14-15H,4-9H2
InChIKeyCZVSTFKNLKZAHW-UHFFFAOYSA-N
MW330.43 g/mol
LogP0.26
Rot. Bonds3

About 1,1-dioxo-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)thiolane-3-sulfonamide

1,1-dioxo-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)thiolane-3-sulfonamide (PubChem CID 80547650) has the molecular formula C13H18N2O4S2 and a molecular weight of 330.43 g/mol. Its IUPAC name is 1,1-dioxo-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)thiolane-3-sulfonamide.

Molecular Properties

Compound Name1,1-dioxo-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)thiolane-3-sulfonamide
PubChem CID80547650
Molecular FormulaC13H18N2O4S2
Molecular Weight330.43 g/mol
Exact Mass330.07
IUPAC Name1,1-dioxo-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)thiolane-3-sulfonamide
SMILESO=S1(=O)CCC(S(=O)(=O)Nc2cccc3c2CCNC3)C1
InChIInChI=1S/C13H18N2O4S2/c16-20(17)7-5-11(9-20)21(18,19)15-13-3-1-2-10-8-14-6-4-12(10)13/h1-3,11,14-15H,4-9H2
InChIKeyCZVSTFKNLKZAHW-UHFFFAOYSA-N
XLogP0.26
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)thiolane-3-sulfonamide?
The IUPAC name of 1,1-dioxo-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)thiolane-3-sulfonamide (CID 80547650) is 1,1-dioxo-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)thiolane-3-sulfonamide.
What is the SMILES notation for 1,1-dioxo-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)thiolane-3-sulfonamide?
The canonical SMILES for 1,1-dioxo-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)thiolane-3-sulfonamide is O=S1(=O)CCC(S(=O)(=O)Nc2cccc3c2CCNC3)C1.
What is the InChIKey of 1,1-dioxo-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)thiolane-3-sulfonamide?
The InChIKey is CZVSTFKNLKZAHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S2/c16-20(17)7-5-11(9-20)21(18,19)15-13-3-1-2-10-8-14-6-4-12(10)13/h1-3,11,14-15H,4-9H2.
What are the key properties of 1,1-dioxo-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)thiolane-3-sulfonamide?
1,1-dioxo-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)thiolane-3-sulfonamide has a molecular weight of 330.43 g/mol, XLogP of 0.26, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)thiolane-3-sulfonamide is sourced from PubChem (CID 80547650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).