(1-carbamoyl-1,2,3,4-tetrahydroisoquinolin-8-yl) 4-methylnaphthalene-1-sulfonate

C21H20N2O4S — CID 90918909

IUPAC(1-carbamoyl-1,2,3,4-tetrahydroisoquinolin-8-yl) 4-methylnaphthalene-1-sulfonate
SMILESCc1ccc(S(=O)(=O)Oc2cccc3c2C(C(N)=O)NCC3)c2ccccc12
InChIInChI=1S/C21H20N2O4S/c1-13-9-10-18(16-7-3-2-6-15(13)16)28(25,26)27-17-8-4-5-14-11-12-23-20(19(14)17)21(22)24/h2-10,20,23H,11-12H2,1H3,(H2,22,24)
InChIKeyGEPUIOMBFODACQ-UHFFFAOYSA-N
MW396.47 g/mol
LogP2.59
Rot. Bonds4

About (1-carbamoyl-1,2,3,4-tetrahydroisoquinolin-8-yl) 4-methylnaphthalene-1-sulfonate

(1-carbamoyl-1,2,3,4-tetrahydroisoquinolin-8-yl) 4-methylnaphthalene-1-sulfonate (PubChem CID 90918909) has the molecular formula C21H20N2O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is (1-carbamoyl-1,2,3,4-tetrahydroisoquinolin-8-yl) 4-methylnaphthalene-1-sulfonate.

Molecular Properties

Compound Name(1-carbamoyl-1,2,3,4-tetrahydroisoquinolin-8-yl) 4-methylnaphthalene-1-sulfonate
PubChem CID90918909
Molecular FormulaC21H20N2O4S
Molecular Weight396.47 g/mol
Exact Mass396.11
IUPAC Name(1-carbamoyl-1,2,3,4-tetrahydroisoquinolin-8-yl) 4-methylnaphthalene-1-sulfonate
SMILESCc1ccc(S(=O)(=O)Oc2cccc3c2C(C(N)=O)NCC3)c2ccccc12
InChIInChI=1S/C21H20N2O4S/c1-13-9-10-18(16-7-3-2-6-15(13)16)28(25,26)27-17-8-4-5-14-11-12-23-20(19(14)17)21(22)24/h2-10,20,23H,11-12H2,1H3,(H2,22,24)
InChIKeyGEPUIOMBFODACQ-UHFFFAOYSA-N
XLogP2.59
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 52.59
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-8-yl) 4-methylnaphthalene-1-sulfonate?
The IUPAC name of (1-carbamoyl-1,2,3,4-tetrahydroisoquinolin-8-yl) 4-methylnaphthalene-1-sulfonate (CID 90918909) is (1-carbamoyl-1,2,3,4-tetrahydroisoquinolin-8-yl) 4-methylnaphthalene-1-sulfonate.
What is the SMILES notation for (1-carbamoyl-1,2,3,4-tetrahydroisoquinolin-8-yl) 4-methylnaphthalene-1-sulfonate?
The canonical SMILES for (1-carbamoyl-1,2,3,4-tetrahydroisoquinolin-8-yl) 4-methylnaphthalene-1-sulfonate is Cc1ccc(S(=O)(=O)Oc2cccc3c2C(C(N)=O)NCC3)c2ccccc12.
What is the InChIKey of (1-carbamoyl-1,2,3,4-tetrahydroisoquinolin-8-yl) 4-methylnaphthalene-1-sulfonate?
The InChIKey is GEPUIOMBFODACQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4S/c1-13-9-10-18(16-7-3-2-6-15(13)16)28(25,26)27-17-8-4-5-14-11-12-23-20(19(14)17)21(22)24/h2-10,20,23H,11-12H2,1H3,(H2,22,24).
What are the key properties of (1-carbamoyl-1,2,3,4-tetrahydroisoquinolin-8-yl) 4-methylnaphthalene-1-sulfonate?
(1-carbamoyl-1,2,3,4-tetrahydroisoquinolin-8-yl) 4-methylnaphthalene-1-sulfonate has a molecular weight of 396.47 g/mol, XLogP of 2.59, 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-8-yl) 4-methylnaphthalene-1-sulfonate is sourced from PubChem (CID 90918909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).