N-[2-cyclopropyl-7-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-2,3-dihydro-1-benzofuran-5-yl]methanesulfonamide

C22H21FN2O4S — CID 118028215

IUPACN-[2-cyclopropyl-7-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-2,3-dihydro-1-benzofuran-5-yl]methanesulfonamide
SMILESCn1cc(-c2cc(NS(C)(=O)=O)cc3c2OC(C2CC2)C3)c2ccc(F)cc2c1=O
InChIInChI=1S/C22H21FN2O4S/c1-25-11-19(16-6-5-14(23)9-18(16)22(25)26)17-10-15(24-30(2,27)28)7-13-8-20(12-3-4-12)29-21(13)17/h5-7,9-12,20,24H,3-4,8H2,1-2H3
InChIKeyPNKSREUDEIDQBJ-UHFFFAOYSA-N
MW428.49 g/mol
LogP3.43
Rot. Bonds4

About N-[2-cyclopropyl-7-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-2,3-dihydro-1-benzofuran-5-yl]methanesulfonamide

N-[2-cyclopropyl-7-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-2,3-dihydro-1-benzofuran-5-yl]methanesulfonamide (PubChem CID 118028215) has the molecular formula C22H21FN2O4S and a molecular weight of 428.49 g/mol. Its IUPAC name is N-[2-cyclopropyl-7-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-2,3-dihydro-1-benzofuran-5-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-cyclopropyl-7-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-2,3-dihydro-1-benzofuran-5-yl]methanesulfonamide
PubChem CID118028215
Molecular FormulaC22H21FN2O4S
Molecular Weight428.49 g/mol
Exact Mass428.12
IUPAC NameN-[2-cyclopropyl-7-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-2,3-dihydro-1-benzofuran-5-yl]methanesulfonamide
SMILESCn1cc(-c2cc(NS(C)(=O)=O)cc3c2OC(C2CC2)C3)c2ccc(F)cc2c1=O
InChIInChI=1S/C22H21FN2O4S/c1-25-11-19(16-6-5-14(23)9-18(16)22(25)26)17-10-15(24-30(2,27)28)7-13-8-20(12-3-4-12)29-21(13)17/h5-7,9-12,20,24H,3-4,8H2,1-2H3
InChIKeyPNKSREUDEIDQBJ-UHFFFAOYSA-N
XLogP3.43
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[2-cyclopropyl-7-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-2,3-dihydro-1-benzofuran-5-yl]methanesulfonamide with MolForge

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Launch Full Analysis

Related Compounds

4-[2-cyclopropyl-5-(methylsulfonylmethyl)-2,3-dihydro-1-benzofuran-7-yl]-2-methylisoquinolin-1-one
CID 149407130
3-chloro-5-[2-cyclopropyl-5-(ethylsulfanylamino)-2,3-dihydro-1-benzofuran-7-yl]-1-methylpyridin-2-one
CID 144832880
N-[2-cyclopropyl-7-(2-methyl-1-oxoisoquinolin-4-yl)-1-benzofuran-5-yl]methanesulfonamide
CID 122633839
N-[4-(2,4-difluorophenoxy)-3-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethanesulfonamide
CID 118027928
4-(2-ethyl-5-methylsulfonyl-2,3-dihydro-1-benzofuran-7-yl)-2-methylisoquinolin-1-one
CID 118021508
N-[3-(7-cyclopropyl-2-methyl-1-oxoisoquinolin-4-yl)-4-(2,4-difluorophenoxy)phenyl]ethenesulfonamide
CID 146575430
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-[5-(cyclopropylmethoxy)-4-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)pyrimidin-2-yl]ethanesulfonamide
CID 118022460
4-ethyl-7-fluoro-2-methylisoquinolin-1-one
CID 115063450
4-[2-(cyclopropylmethylamino)-5-ethylsulfonylphenyl]-6-fluoro-2-methylisoquinolin-1-one;molecular hydrogen
CID 144832796
4-(5-ethylsulfonyl-2-methoxyphenyl)-7-fluoro-2-methylisoquinolin-1-one
CID 118027894

Frequently Asked Questions

What is the IUPAC name of N-[2-cyclopropyl-7-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-2,3-dihydro-1-benzofuran-5-yl]methanesulfonamide?
The IUPAC name of N-[2-cyclopropyl-7-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-2,3-dihydro-1-benzofuran-5-yl]methanesulfonamide (CID 118028215) is N-[2-cyclopropyl-7-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-2,3-dihydro-1-benzofuran-5-yl]methanesulfonamide.
What is the SMILES notation for N-[2-cyclopropyl-7-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-2,3-dihydro-1-benzofuran-5-yl]methanesulfonamide?
The canonical SMILES for N-[2-cyclopropyl-7-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-2,3-dihydro-1-benzofuran-5-yl]methanesulfonamide is Cn1cc(-c2cc(NS(C)(=O)=O)cc3c2OC(C2CC2)C3)c2ccc(F)cc2c1=O.
What is the InChIKey of N-[2-cyclopropyl-7-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-2,3-dihydro-1-benzofuran-5-yl]methanesulfonamide?
The InChIKey is PNKSREUDEIDQBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O4S/c1-25-11-19(16-6-5-14(23)9-18(16)22(25)26)17-10-15(24-30(2,27)28)7-13-8-20(12-3-4-12)29-21(13)17/h5-7,9-12,20,24H,3-4,8H2,1-2H3.
What are the key properties of N-[2-cyclopropyl-7-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-2,3-dihydro-1-benzofuran-5-yl]methanesulfonamide?
N-[2-cyclopropyl-7-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-2,3-dihydro-1-benzofuran-5-yl]methanesulfonamide has a molecular weight of 428.49 g/mol, XLogP of 3.43, 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-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-2,3-dihydro-1-benzofuran-5-yl]methanesulfonamide is sourced from PubChem (CID 118028215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).