N-[2-cyclopropyl-7-(2-methyl-1-oxoisoquinolin-4-yl)-1-benzofuran-5-yl]methanesulfonamide

C22H20N2O4S — CID 122633839

IUPACN-[2-cyclopropyl-7-(2-methyl-1-oxoisoquinolin-4-yl)-1-benzofuran-5-yl]methanesulfonamide
SMILESCn1cc(-c2cc(NS(C)(=O)=O)cc3cc(C4CC4)oc23)c2ccccc2c1=O
InChIInChI=1S/C22H20N2O4S/c1-24-12-19(16-5-3-4-6-17(16)22(24)25)18-11-15(23-29(2,26)27)9-14-10-20(13-7-8-13)28-21(14)18/h3-6,9-13,23H,7-8H2,1-2H3
InChIKeyHCJSMLKOUNMWAY-UHFFFAOYSA-N
MW408.48 g/mol
LogP4.20
Rot. Bonds4

About N-[2-cyclopropyl-7-(2-methyl-1-oxoisoquinolin-4-yl)-1-benzofuran-5-yl]methanesulfonamide

N-[2-cyclopropyl-7-(2-methyl-1-oxoisoquinolin-4-yl)-1-benzofuran-5-yl]methanesulfonamide (PubChem CID 122633839) has the molecular formula C22H20N2O4S and a molecular weight of 408.48 g/mol. Its IUPAC name is N-[2-cyclopropyl-7-(2-methyl-1-oxoisoquinolin-4-yl)-1-benzofuran-5-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-cyclopropyl-7-(2-methyl-1-oxoisoquinolin-4-yl)-1-benzofuran-5-yl]methanesulfonamide
PubChem CID122633839
Molecular FormulaC22H20N2O4S
Molecular Weight408.48 g/mol
Exact Mass408.11
IUPAC NameN-[2-cyclopropyl-7-(2-methyl-1-oxoisoquinolin-4-yl)-1-benzofuran-5-yl]methanesulfonamide
SMILESCn1cc(-c2cc(NS(C)(=O)=O)cc3cc(C4CC4)oc23)c2ccccc2c1=O
InChIInChI=1S/C22H20N2O4S/c1-24-12-19(16-5-3-4-6-17(16)22(24)25)18-11-15(23-29(2,26)27)9-14-10-20(13-7-8-13)28-21(14)18/h3-6,9-13,23H,7-8H2,1-2H3
InChIKeyHCJSMLKOUNMWAY-UHFFFAOYSA-N
XLogP4.20
TPSA81.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[2-cyclopropyl-7-(2-methyl-1-oxoisoquinolin-4-yl)-1-benzofuran-5-yl]methanesulfonamide with MolForge

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Launch Full Analysis

Related Compounds

N-[7-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-phenyl-1-benzofuran-5-yl]methanesulfonamide
CID 122623722
N-[2-cyclopropyl-7-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-2,3-dihydro-1-benzofuran-5-yl]methanesulfonamide
CID 118028215
N-[2-cyclopropyl-7-(5-methoxy-1-methyl-6-oxo-3-pyridinyl)-1,3-benzoxazol-5-yl]methanesulfonamide
CID 122633759
4-(2-cyclopropyl-5-nitro-1,3-benzoxazol-7-yl)-2-methylisoquinolin-1-one
CID 122623675
4-[2-ethyl-6-(methylsulfanylamino)-3,4-dihydro-2H-chromen-8-yl]-2-methylisoquinolin-1-one
CID 134311531
4-[2-ethyl-6-(ethylsulfanylamino)-3,4-dihydro-2H-chromen-8-yl]-2-methylisoquinolin-1-one
CID 134311417
N-[4-cyclopropyloxy-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethenesulfonamide
CID 146575873
[4-(cyclopropylmethoxy)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]sulfamic acid
CID 118021606
N-[1-benzyl-6-(2-methyl-1-oxoisoquinolin-4-yl)-2,3-dihydroindol-4-yl]methanesulfonamide
CID 126600962
N-[3-(2-methyl-1-oxoisoquinolin-4-yl)-4-[(1-methylpiperidin-4-yl)methyl]phenyl]ethenesulfonamide
CID 157053563
4-(2-ethyl-5-methylsulfonyl-2,3-dihydro-1-benzofuran-7-yl)-2-methylisoquinolin-1-one
CID 118021508
4-[2-cyclopropyl-5-(methylsulfonylmethyl)-2,3-dihydro-1-benzofuran-7-yl]-2-methylisoquinolin-1-one
CID 149407130

Frequently Asked Questions

What is the IUPAC name of N-[2-cyclopropyl-7-(2-methyl-1-oxoisoquinolin-4-yl)-1-benzofuran-5-yl]methanesulfonamide?
The IUPAC name of N-[2-cyclopropyl-7-(2-methyl-1-oxoisoquinolin-4-yl)-1-benzofuran-5-yl]methanesulfonamide (CID 122633839) is N-[2-cyclopropyl-7-(2-methyl-1-oxoisoquinolin-4-yl)-1-benzofuran-5-yl]methanesulfonamide.
What is the SMILES notation for N-[2-cyclopropyl-7-(2-methyl-1-oxoisoquinolin-4-yl)-1-benzofuran-5-yl]methanesulfonamide?
The canonical SMILES for N-[2-cyclopropyl-7-(2-methyl-1-oxoisoquinolin-4-yl)-1-benzofuran-5-yl]methanesulfonamide is Cn1cc(-c2cc(NS(C)(=O)=O)cc3cc(C4CC4)oc23)c2ccccc2c1=O.
What is the InChIKey of N-[2-cyclopropyl-7-(2-methyl-1-oxoisoquinolin-4-yl)-1-benzofuran-5-yl]methanesulfonamide?
The InChIKey is HCJSMLKOUNMWAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O4S/c1-24-12-19(16-5-3-4-6-17(16)22(24)25)18-11-15(23-29(2,26)27)9-14-10-20(13-7-8-13)28-21(14)18/h3-6,9-13,23H,7-8H2,1-2H3.
What are the key properties of N-[2-cyclopropyl-7-(2-methyl-1-oxoisoquinolin-4-yl)-1-benzofuran-5-yl]methanesulfonamide?
N-[2-cyclopropyl-7-(2-methyl-1-oxoisoquinolin-4-yl)-1-benzofuran-5-yl]methanesulfonamide has a molecular weight of 408.48 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-cyclopropyl-7-(2-methyl-1-oxoisoquinolin-4-yl)-1-benzofuran-5-yl]methanesulfonamide is sourced from PubChem (CID 122633839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).