N-[1-[4-(3,5-difluorophenyl)-2-methoxyphenyl]isoquinolin-6-yl]sulfonylacetamide

C24H18F2N2O4S — CID 139208234

IUPACN-[1-[4-(3,5-difluorophenyl)-2-methoxyphenyl]isoquinolin-6-yl]sulfonylacetamide
SMILESCOc1cc(-c2cc(F)cc(F)c2)ccc1-c1nccc2cc(S(=O)(=O)NC(C)=O)ccc12
InChIInChI=1S/C24H18F2N2O4S/c1-14(29)28-33(30,31)20-4-6-21-16(11-20)7-8-27-24(21)22-5-3-15(12-23(22)32-2)17-9-18(25)13-19(26)10-17/h3-13H,1-2H3,(H,28,29)
InChIKeyFTZZIBILDULKCW-UHFFFAOYSA-N
MW468.48 g/mol
LogP4.68
Rot. Bonds5

About N-[1-[4-(3,5-difluorophenyl)-2-methoxyphenyl]isoquinolin-6-yl]sulfonylacetamide

N-[1-[4-(3,5-difluorophenyl)-2-methoxyphenyl]isoquinolin-6-yl]sulfonylacetamide (PubChem CID 139208234) has the molecular formula C24H18F2N2O4S and a molecular weight of 468.48 g/mol. Its IUPAC name is N-[1-[4-(3,5-difluorophenyl)-2-methoxyphenyl]isoquinolin-6-yl]sulfonylacetamide.

Molecular Properties

Compound NameN-[1-[4-(3,5-difluorophenyl)-2-methoxyphenyl]isoquinolin-6-yl]sulfonylacetamide
PubChem CID139208234
Molecular FormulaC24H18F2N2O4S
Molecular Weight468.48 g/mol
Exact Mass468.10
IUPAC NameN-[1-[4-(3,5-difluorophenyl)-2-methoxyphenyl]isoquinolin-6-yl]sulfonylacetamide
SMILESCOc1cc(-c2cc(F)cc(F)c2)ccc1-c1nccc2cc(S(=O)(=O)NC(C)=O)ccc12
InChIInChI=1S/C24H18F2N2O4S/c1-14(29)28-33(30,31)20-4-6-21-16(11-20)7-8-27-24(21)22-5-3-15(12-23(22)32-2)17-9-18(25)13-19(26)10-17/h3-13H,1-2H3,(H,28,29)
InChIKeyFTZZIBILDULKCW-UHFFFAOYSA-N
XLogP4.68
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.48
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(3,5-difluorophenyl)-2-methoxyphenyl]isoquinolin-6-yl]sulfonylacetamide?
The IUPAC name of N-[1-[4-(3,5-difluorophenyl)-2-methoxyphenyl]isoquinolin-6-yl]sulfonylacetamide (CID 139208234) is N-[1-[4-(3,5-difluorophenyl)-2-methoxyphenyl]isoquinolin-6-yl]sulfonylacetamide.
What is the SMILES notation for N-[1-[4-(3,5-difluorophenyl)-2-methoxyphenyl]isoquinolin-6-yl]sulfonylacetamide?
The canonical SMILES for N-[1-[4-(3,5-difluorophenyl)-2-methoxyphenyl]isoquinolin-6-yl]sulfonylacetamide is COc1cc(-c2cc(F)cc(F)c2)ccc1-c1nccc2cc(S(=O)(=O)NC(C)=O)ccc12.
What is the InChIKey of N-[1-[4-(3,5-difluorophenyl)-2-methoxyphenyl]isoquinolin-6-yl]sulfonylacetamide?
The InChIKey is FTZZIBILDULKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F2N2O4S/c1-14(29)28-33(30,31)20-4-6-21-16(11-20)7-8-27-24(21)22-5-3-15(12-23(22)32-2)17-9-18(25)13-19(26)10-17/h3-13H,1-2H3,(H,28,29).
What are the key properties of N-[1-[4-(3,5-difluorophenyl)-2-methoxyphenyl]isoquinolin-6-yl]sulfonylacetamide?
N-[1-[4-(3,5-difluorophenyl)-2-methoxyphenyl]isoquinolin-6-yl]sulfonylacetamide has a molecular weight of 468.48 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(3,5-difluorophenyl)-2-methoxyphenyl]isoquinolin-6-yl]sulfonylacetamide is sourced from PubChem (CID 139208234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).