2-(3-methoxyphenyl)-1-oxo-N-[2-(4-sulfamoylphenyl)ethyl]isoquinoline-4-carboxamide

C25H23N3O5S — CID 6624068

IUPAC2-(3-methoxyphenyl)-1-oxo-N-[2-(4-sulfamoylphenyl)ethyl]isoquinoline-4-carboxamide
SMILESCOc1cccc(-n2cc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)c3ccccc3c2=O)c1
InChIInChI=1S/C25H23N3O5S/c1-33-19-6-4-5-18(15-19)28-16-23(21-7-2-3-8-22(21)25(28)30)24(29)27-14-13-17-9-11-20(12-10-17)34(26,31)32/h2-12,15-16H,13-14H2,1H3,(H,27,29)(H2,26,31,32)
InChIKeyPUOYUAHIAURBSO-UHFFFAOYSA-N
MW477.54 g/mol
LogP2.62
Rot. Bonds7

About 2-(3-methoxyphenyl)-1-oxo-N-[2-(4-sulfamoylphenyl)ethyl]isoquinoline-4-carboxamide

2-(3-methoxyphenyl)-1-oxo-N-[2-(4-sulfamoylphenyl)ethyl]isoquinoline-4-carboxamide (PubChem CID 6624068) has the molecular formula C25H23N3O5S and a molecular weight of 477.54 g/mol. Its IUPAC name is 2-(3-methoxyphenyl)-1-oxo-N-[2-(4-sulfamoylphenyl)ethyl]isoquinoline-4-carboxamide.

Molecular Properties

Compound Name2-(3-methoxyphenyl)-1-oxo-N-[2-(4-sulfamoylphenyl)ethyl]isoquinoline-4-carboxamide
PubChem CID6624068
Molecular FormulaC25H23N3O5S
Molecular Weight477.54 g/mol
Exact Mass477.14
IUPAC Name2-(3-methoxyphenyl)-1-oxo-N-[2-(4-sulfamoylphenyl)ethyl]isoquinoline-4-carboxamide
SMILESCOc1cccc(-n2cc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)c3ccccc3c2=O)c1
InChIInChI=1S/C25H23N3O5S/c1-33-19-6-4-5-18(15-19)28-16-23(21-7-2-3-8-22(21)25(28)30)24(29)27-14-13-17-9-11-20(12-10-17)34(26,31)32/h2-12,15-16H,13-14H2,1H3,(H,27,29)(H2,26,31,32)
InChIKeyPUOYUAHIAURBSO-UHFFFAOYSA-N
XLogP2.62
TPSA120.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyphenyl)-1-oxo-N-[2-(4-sulfamoylphenyl)ethyl]isoquinoline-4-carboxamide?
The IUPAC name of 2-(3-methoxyphenyl)-1-oxo-N-[2-(4-sulfamoylphenyl)ethyl]isoquinoline-4-carboxamide (CID 6624068) is 2-(3-methoxyphenyl)-1-oxo-N-[2-(4-sulfamoylphenyl)ethyl]isoquinoline-4-carboxamide.
What is the SMILES notation for 2-(3-methoxyphenyl)-1-oxo-N-[2-(4-sulfamoylphenyl)ethyl]isoquinoline-4-carboxamide?
The canonical SMILES for 2-(3-methoxyphenyl)-1-oxo-N-[2-(4-sulfamoylphenyl)ethyl]isoquinoline-4-carboxamide is COc1cccc(-n2cc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)c3ccccc3c2=O)c1.
What is the InChIKey of 2-(3-methoxyphenyl)-1-oxo-N-[2-(4-sulfamoylphenyl)ethyl]isoquinoline-4-carboxamide?
The InChIKey is PUOYUAHIAURBSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O5S/c1-33-19-6-4-5-18(15-19)28-16-23(21-7-2-3-8-22(21)25(28)30)24(29)27-14-13-17-9-11-20(12-10-17)34(26,31)32/h2-12,15-16H,13-14H2,1H3,(H,27,29)(H2,26,31,32).
What are the key properties of 2-(3-methoxyphenyl)-1-oxo-N-[2-(4-sulfamoylphenyl)ethyl]isoquinoline-4-carboxamide?
2-(3-methoxyphenyl)-1-oxo-N-[2-(4-sulfamoylphenyl)ethyl]isoquinoline-4-carboxamide has a molecular weight of 477.54 g/mol, XLogP of 2.62, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyphenyl)-1-oxo-N-[2-(4-sulfamoylphenyl)ethyl]isoquinoline-4-carboxamide is sourced from PubChem (CID 6624068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).