tert-butyl 2-(N-(1,4-dichloroisoquinolin-7-yl)sulfonylanilino)acetate

C21H20Cl2N2O4S — CID 16658743

IUPACtert-butyl 2-(N-(1,4-dichloroisoquinolin-7-yl)sulfonylanilino)acetate
SMILESCC(C)(C)OC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc2c(Cl)cnc(Cl)c2c1
InChIInChI=1S/C21H20Cl2N2O4S/c1-21(2,3)29-19(26)13-25(14-7-5-4-6-8-14)30(27,28)15-9-10-16-17(11-15)20(23)24-12-18(16)22/h4-12H,13H2,1-3H3
InChIKeyDSAKTGHVLWZCAA-UHFFFAOYSA-N
MW467.37 g/mol
LogP5.08
Rot. Bonds5

About tert-butyl 2-(N-(1,4-dichloroisoquinolin-7-yl)sulfonylanilino)acetate

tert-butyl 2-(N-(1,4-dichloroisoquinolin-7-yl)sulfonylanilino)acetate (PubChem CID 16658743) has the molecular formula C21H20Cl2N2O4S and a molecular weight of 467.37 g/mol. Its IUPAC name is tert-butyl 2-(N-(1,4-dichloroisoquinolin-7-yl)sulfonylanilino)acetate.

Molecular Properties

Compound Nametert-butyl 2-(N-(1,4-dichloroisoquinolin-7-yl)sulfonylanilino)acetate
PubChem CID16658743
Molecular FormulaC21H20Cl2N2O4S
Molecular Weight467.37 g/mol
Exact Mass466.05
IUPAC Nametert-butyl 2-(N-(1,4-dichloroisoquinolin-7-yl)sulfonylanilino)acetate
SMILESCC(C)(C)OC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc2c(Cl)cnc(Cl)c2c1
InChIInChI=1S/C21H20Cl2N2O4S/c1-21(2,3)29-19(26)13-25(14-7-5-4-6-8-14)30(27,28)15-9-10-16-17(11-15)20(23)24-12-18(16)22/h4-12H,13H2,1-3H3
InChIKeyDSAKTGHVLWZCAA-UHFFFAOYSA-N
XLogP5.08
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.37
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(N-(1,4-dichloroisoquinolin-7-yl)sulfonylanilino)acetate?
The IUPAC name of tert-butyl 2-(N-(1,4-dichloroisoquinolin-7-yl)sulfonylanilino)acetate (CID 16658743) is tert-butyl 2-(N-(1,4-dichloroisoquinolin-7-yl)sulfonylanilino)acetate.
What is the SMILES notation for tert-butyl 2-(N-(1,4-dichloroisoquinolin-7-yl)sulfonylanilino)acetate?
The canonical SMILES for tert-butyl 2-(N-(1,4-dichloroisoquinolin-7-yl)sulfonylanilino)acetate is CC(C)(C)OC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc2c(Cl)cnc(Cl)c2c1.
What is the InChIKey of tert-butyl 2-(N-(1,4-dichloroisoquinolin-7-yl)sulfonylanilino)acetate?
The InChIKey is DSAKTGHVLWZCAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N2O4S/c1-21(2,3)29-19(26)13-25(14-7-5-4-6-8-14)30(27,28)15-9-10-16-17(11-15)20(23)24-12-18(16)22/h4-12H,13H2,1-3H3.
What are the key properties of tert-butyl 2-(N-(1,4-dichloroisoquinolin-7-yl)sulfonylanilino)acetate?
tert-butyl 2-(N-(1,4-dichloroisoquinolin-7-yl)sulfonylanilino)acetate has a molecular weight of 467.37 g/mol, XLogP of 5.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(N-(1,4-dichloroisoquinolin-7-yl)sulfonylanilino)acetate is sourced from PubChem (CID 16658743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).