4-propan-2-yloxy-N-(5,6,7,8-tetrahydroisoquinolin-5-yl)benzenesulfonamide

C18H22N2O3S — CID 121325265

IUPAC4-propan-2-yloxy-N-(5,6,7,8-tetrahydroisoquinolin-5-yl)benzenesulfonamide
SMILESCC(C)Oc1ccc(S(=O)(=O)NC2CCCc3cnccc32)cc1
InChIInChI=1S/C18H22N2O3S/c1-13(2)23-15-6-8-16(9-7-15)24(21,22)20-18-5-3-4-14-12-19-11-10-17(14)18/h6-13,18,20H,3-5H2,1-2H3
InChIKeyXINKWGLXVLWLIU-UHFFFAOYSA-N
MW346.45 g/mol
LogP3.22
Rot. Bonds5

About 4-propan-2-yloxy-N-(5,6,7,8-tetrahydroisoquinolin-5-yl)benzenesulfonamide

4-propan-2-yloxy-N-(5,6,7,8-tetrahydroisoquinolin-5-yl)benzenesulfonamide (PubChem CID 121325265) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is 4-propan-2-yloxy-N-(5,6,7,8-tetrahydroisoquinolin-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-propan-2-yloxy-N-(5,6,7,8-tetrahydroisoquinolin-5-yl)benzenesulfonamide
PubChem CID121325265
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC Name4-propan-2-yloxy-N-(5,6,7,8-tetrahydroisoquinolin-5-yl)benzenesulfonamide
SMILESCC(C)Oc1ccc(S(=O)(=O)NC2CCCc3cnccc32)cc1
InChIInChI=1S/C18H22N2O3S/c1-13(2)23-15-6-8-16(9-7-15)24(21,22)20-18-5-3-4-14-12-19-11-10-17(14)18/h6-13,18,20H,3-5H2,1-2H3
InChIKeyXINKWGLXVLWLIU-UHFFFAOYSA-N
XLogP3.22
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yloxy-N-(5,6,7,8-tetrahydroisoquinolin-5-yl)benzenesulfonamide?
The IUPAC name of 4-propan-2-yloxy-N-(5,6,7,8-tetrahydroisoquinolin-5-yl)benzenesulfonamide (CID 121325265) is 4-propan-2-yloxy-N-(5,6,7,8-tetrahydroisoquinolin-5-yl)benzenesulfonamide.
What is the SMILES notation for 4-propan-2-yloxy-N-(5,6,7,8-tetrahydroisoquinolin-5-yl)benzenesulfonamide?
The canonical SMILES for 4-propan-2-yloxy-N-(5,6,7,8-tetrahydroisoquinolin-5-yl)benzenesulfonamide is CC(C)Oc1ccc(S(=O)(=O)NC2CCCc3cnccc32)cc1.
What is the InChIKey of 4-propan-2-yloxy-N-(5,6,7,8-tetrahydroisoquinolin-5-yl)benzenesulfonamide?
The InChIKey is XINKWGLXVLWLIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-13(2)23-15-6-8-16(9-7-15)24(21,22)20-18-5-3-4-14-12-19-11-10-17(14)18/h6-13,18,20H,3-5H2,1-2H3.
What are the key properties of 4-propan-2-yloxy-N-(5,6,7,8-tetrahydroisoquinolin-5-yl)benzenesulfonamide?
4-propan-2-yloxy-N-(5,6,7,8-tetrahydroisoquinolin-5-yl)benzenesulfonamide has a molecular weight of 346.45 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yloxy-N-(5,6,7,8-tetrahydroisoquinolin-5-yl)benzenesulfonamide is sourced from PubChem (CID 121325265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).