(1-carbamoyl-1,2,3,4-tetrahydroisoquinolin-5-yl) 5-chloronaphthalene-2-sulfonate

C20H17ClN2O4S — CID 91110490

IUPAC(1-carbamoyl-1,2,3,4-tetrahydroisoquinolin-5-yl) 5-chloronaphthalene-2-sulfonate
SMILESNC(=O)C1NCCc2c(OS(=O)(=O)c3ccc4c(Cl)cccc4c3)cccc21
InChIInChI=1S/C20H17ClN2O4S/c21-17-5-1-3-12-11-13(7-8-14(12)17)28(25,26)27-18-6-2-4-16-15(18)9-10-23-19(16)20(22)24/h1-8,11,19,23H,9-10H2,(H2,22,24)
InChIKeyIFPHUWUSDXGRIR-UHFFFAOYSA-N
MW416.89 g/mol
LogP2.93
Rot. Bonds4

About (1-carbamoyl-1,2,3,4-tetrahydroisoquinolin-5-yl) 5-chloronaphthalene-2-sulfonate

(1-carbamoyl-1,2,3,4-tetrahydroisoquinolin-5-yl) 5-chloronaphthalene-2-sulfonate (PubChem CID 91110490) has the molecular formula C20H17ClN2O4S and a molecular weight of 416.89 g/mol. Its IUPAC name is (1-carbamoyl-1,2,3,4-tetrahydroisoquinolin-5-yl) 5-chloronaphthalene-2-sulfonate.

Molecular Properties

Compound Name(1-carbamoyl-1,2,3,4-tetrahydroisoquinolin-5-yl) 5-chloronaphthalene-2-sulfonate
PubChem CID91110490
Molecular FormulaC20H17ClN2O4S
Molecular Weight416.89 g/mol
Exact Mass416.06
IUPAC Name(1-carbamoyl-1,2,3,4-tetrahydroisoquinolin-5-yl) 5-chloronaphthalene-2-sulfonate
SMILESNC(=O)C1NCCc2c(OS(=O)(=O)c3ccc4c(Cl)cccc4c3)cccc21
InChIInChI=1S/C20H17ClN2O4S/c21-17-5-1-3-12-11-13(7-8-14(12)17)28(25,26)27-18-6-2-4-16-15(18)9-10-23-19(16)20(22)24/h1-8,11,19,23H,9-10H2,(H2,22,24)
InChIKeyIFPHUWUSDXGRIR-UHFFFAOYSA-N
XLogP2.93
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.89
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-carbamoyl-1,2,3,4-tetrahydroisoquinolin-5-yl) 5-chloronaphthalene-2-sulfonate?
The IUPAC name of (1-carbamoyl-1,2,3,4-tetrahydroisoquinolin-5-yl) 5-chloronaphthalene-2-sulfonate (CID 91110490) is (1-carbamoyl-1,2,3,4-tetrahydroisoquinolin-5-yl) 5-chloronaphthalene-2-sulfonate.
What is the SMILES notation for (1-carbamoyl-1,2,3,4-tetrahydroisoquinolin-5-yl) 5-chloronaphthalene-2-sulfonate?
The canonical SMILES for (1-carbamoyl-1,2,3,4-tetrahydroisoquinolin-5-yl) 5-chloronaphthalene-2-sulfonate is NC(=O)C1NCCc2c(OS(=O)(=O)c3ccc4c(Cl)cccc4c3)cccc21.
What is the InChIKey of (1-carbamoyl-1,2,3,4-tetrahydroisoquinolin-5-yl) 5-chloronaphthalene-2-sulfonate?
The InChIKey is IFPHUWUSDXGRIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O4S/c21-17-5-1-3-12-11-13(7-8-14(12)17)28(25,26)27-18-6-2-4-16-15(18)9-10-23-19(16)20(22)24/h1-8,11,19,23H,9-10H2,(H2,22,24).
What are the key properties of (1-carbamoyl-1,2,3,4-tetrahydroisoquinolin-5-yl) 5-chloronaphthalene-2-sulfonate?
(1-carbamoyl-1,2,3,4-tetrahydroisoquinolin-5-yl) 5-chloronaphthalene-2-sulfonate has a molecular weight of 416.89 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-carbamoyl-1,2,3,4-tetrahydroisoquinolin-5-yl) 5-chloronaphthalene-2-sulfonate is sourced from PubChem (CID 91110490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).