N-[2-cyclopropyl-3-methyl-7-(2-methyl-1-oxoisoquinolin-4-yl)benzimidazol-5-yl]ethanesulfonamide

C23H24N4O3S — CID 122623564

IUPACN-[2-cyclopropyl-3-methyl-7-(2-methyl-1-oxoisoquinolin-4-yl)benzimidazol-5-yl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1cc(-c2cn(C)c(=O)c3ccccc23)c2nc(C3CC3)n(C)c2c1
InChIInChI=1S/C23H24N4O3S/c1-4-31(29,30)25-15-11-18(21-20(12-15)27(3)22(24-21)14-9-10-14)19-13-26(2)23(28)17-8-6-5-7-16(17)19/h5-8,11-14,25H,4,9-10H2,1-3H3
InChIKeyUSCXTHQXBKFRGG-UHFFFAOYSA-N
MW436.54 g/mol
LogP3.73
Rot. Bonds5

About N-[2-cyclopropyl-3-methyl-7-(2-methyl-1-oxoisoquinolin-4-yl)benzimidazol-5-yl]ethanesulfonamide

N-[2-cyclopropyl-3-methyl-7-(2-methyl-1-oxoisoquinolin-4-yl)benzimidazol-5-yl]ethanesulfonamide (PubChem CID 122623564) has the molecular formula C23H24N4O3S and a molecular weight of 436.54 g/mol. Its IUPAC name is N-[2-cyclopropyl-3-methyl-7-(2-methyl-1-oxoisoquinolin-4-yl)benzimidazol-5-yl]ethanesulfonamide.

Molecular Properties

Compound NameN-[2-cyclopropyl-3-methyl-7-(2-methyl-1-oxoisoquinolin-4-yl)benzimidazol-5-yl]ethanesulfonamide
PubChem CID122623564
Molecular FormulaC23H24N4O3S
Molecular Weight436.54 g/mol
Exact Mass436.16
IUPAC NameN-[2-cyclopropyl-3-methyl-7-(2-methyl-1-oxoisoquinolin-4-yl)benzimidazol-5-yl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1cc(-c2cn(C)c(=O)c3ccccc23)c2nc(C3CC3)n(C)c2c1
InChIInChI=1S/C23H24N4O3S/c1-4-31(29,30)25-15-11-18(21-20(12-15)27(3)22(24-21)14-9-10-14)19-13-26(2)23(28)17-8-6-5-7-16(17)19/h5-8,11-14,25H,4,9-10H2,1-3H3
InChIKeyUSCXTHQXBKFRGG-UHFFFAOYSA-N
XLogP3.73
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-cyclopropyl-3-methyl-7-(2-methyl-1-oxoisoquinolin-4-yl)benzimidazol-5-yl]ethanesulfonamide?
The IUPAC name of N-[2-cyclopropyl-3-methyl-7-(2-methyl-1-oxoisoquinolin-4-yl)benzimidazol-5-yl]ethanesulfonamide (CID 122623564) is N-[2-cyclopropyl-3-methyl-7-(2-methyl-1-oxoisoquinolin-4-yl)benzimidazol-5-yl]ethanesulfonamide.
What is the SMILES notation for N-[2-cyclopropyl-3-methyl-7-(2-methyl-1-oxoisoquinolin-4-yl)benzimidazol-5-yl]ethanesulfonamide?
The canonical SMILES for N-[2-cyclopropyl-3-methyl-7-(2-methyl-1-oxoisoquinolin-4-yl)benzimidazol-5-yl]ethanesulfonamide is CCS(=O)(=O)Nc1cc(-c2cn(C)c(=O)c3ccccc23)c2nc(C3CC3)n(C)c2c1.
What is the InChIKey of N-[2-cyclopropyl-3-methyl-7-(2-methyl-1-oxoisoquinolin-4-yl)benzimidazol-5-yl]ethanesulfonamide?
The InChIKey is USCXTHQXBKFRGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3S/c1-4-31(29,30)25-15-11-18(21-20(12-15)27(3)22(24-21)14-9-10-14)19-13-26(2)23(28)17-8-6-5-7-16(17)19/h5-8,11-14,25H,4,9-10H2,1-3H3.
What are the key properties of N-[2-cyclopropyl-3-methyl-7-(2-methyl-1-oxoisoquinolin-4-yl)benzimidazol-5-yl]ethanesulfonamide?
N-[2-cyclopropyl-3-methyl-7-(2-methyl-1-oxoisoquinolin-4-yl)benzimidazol-5-yl]ethanesulfonamide has a molecular weight of 436.54 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-cyclopropyl-3-methyl-7-(2-methyl-1-oxoisoquinolin-4-yl)benzimidazol-5-yl]ethanesulfonamide is sourced from PubChem (CID 122623564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).