4-methoxy-N-[1-[(4-methoxyphenyl)sulfonylamino]isoquinolin-4-yl]benzenesulfonamide

C23H21N3O6S2 — CID 139559834

IUPAC4-methoxy-N-[1-[(4-methoxyphenyl)sulfonylamino]isoquinolin-4-yl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2cnc(NS(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1
InChIInChI=1S/C23H21N3O6S2/c1-31-16-7-11-18(12-8-16)33(27,28)25-22-15-24-23(21-6-4-3-5-20(21)22)26-34(29,30)19-13-9-17(32-2)10-14-19/h3-15,25H,1-2H3,(H,24,26)
InChIKeyTUJFJBUKZPAUCF-UHFFFAOYSA-N
MW499.57 g/mol
LogP3.85
Rot. Bonds8

About 4-methoxy-N-[1-[(4-methoxyphenyl)sulfonylamino]isoquinolin-4-yl]benzenesulfonamide

4-methoxy-N-[1-[(4-methoxyphenyl)sulfonylamino]isoquinolin-4-yl]benzenesulfonamide (PubChem CID 139559834) has the molecular formula C23H21N3O6S2 and a molecular weight of 499.57 g/mol. Its IUPAC name is 4-methoxy-N-[1-[(4-methoxyphenyl)sulfonylamino]isoquinolin-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-methoxy-N-[1-[(4-methoxyphenyl)sulfonylamino]isoquinolin-4-yl]benzenesulfonamide
PubChem CID139559834
Molecular FormulaC23H21N3O6S2
Molecular Weight499.57 g/mol
Exact Mass499.09
IUPAC Name4-methoxy-N-[1-[(4-methoxyphenyl)sulfonylamino]isoquinolin-4-yl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2cnc(NS(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1
InChIInChI=1S/C23H21N3O6S2/c1-31-16-7-11-18(12-8-16)33(27,28)25-22-15-24-23(21-6-4-3-5-20(21)22)26-34(29,30)19-13-9-17(32-2)10-14-19/h3-15,25H,1-2H3,(H,24,26)
InChIKeyTUJFJBUKZPAUCF-UHFFFAOYSA-N
XLogP3.85
TPSA123.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.57
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[1-[(4-methoxyphenyl)sulfonylamino]isoquinolin-4-yl]benzenesulfonamide?
The IUPAC name of 4-methoxy-N-[1-[(4-methoxyphenyl)sulfonylamino]isoquinolin-4-yl]benzenesulfonamide (CID 139559834) is 4-methoxy-N-[1-[(4-methoxyphenyl)sulfonylamino]isoquinolin-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-methoxy-N-[1-[(4-methoxyphenyl)sulfonylamino]isoquinolin-4-yl]benzenesulfonamide?
The canonical SMILES for 4-methoxy-N-[1-[(4-methoxyphenyl)sulfonylamino]isoquinolin-4-yl]benzenesulfonamide is COc1ccc(S(=O)(=O)Nc2cnc(NS(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1.
What is the InChIKey of 4-methoxy-N-[1-[(4-methoxyphenyl)sulfonylamino]isoquinolin-4-yl]benzenesulfonamide?
The InChIKey is TUJFJBUKZPAUCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O6S2/c1-31-16-7-11-18(12-8-16)33(27,28)25-22-15-24-23(21-6-4-3-5-20(21)22)26-34(29,30)19-13-9-17(32-2)10-14-19/h3-15,25H,1-2H3,(H,24,26).
What are the key properties of 4-methoxy-N-[1-[(4-methoxyphenyl)sulfonylamino]isoquinolin-4-yl]benzenesulfonamide?
4-methoxy-N-[1-[(4-methoxyphenyl)sulfonylamino]isoquinolin-4-yl]benzenesulfonamide has a molecular weight of 499.57 g/mol, XLogP of 3.85, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[1-[(4-methoxyphenyl)sulfonylamino]isoquinolin-4-yl]benzenesulfonamide is sourced from PubChem (CID 139559834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).