N-[4-cyclopropyloxy-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethenesulfonamide

C21H20N2O4S — CID 146575873

IUPACN-[4-cyclopropyloxy-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethenesulfonamide
SMILESC=CS(=O)(=O)Nc1ccc(OC2CC2)c(-c2cn(C)c(=O)c3ccccc23)c1
InChIInChI=1S/C21H20N2O4S/c1-3-28(25,26)22-14-8-11-20(27-15-9-10-15)18(12-14)19-13-23(2)21(24)17-7-5-4-6-16(17)19/h3-8,11-13,15,22H,1,9-10H2,2H3
InChIKeyLTPOWFHVWQZPIS-UHFFFAOYSA-N
MW396.47 g/mol
LogP3.63
Rot. Bonds6

About N-[4-cyclopropyloxy-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethenesulfonamide

N-[4-cyclopropyloxy-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethenesulfonamide (PubChem CID 146575873) has the molecular formula C21H20N2O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is N-[4-cyclopropyloxy-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethenesulfonamide.

Molecular Properties

Compound NameN-[4-cyclopropyloxy-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethenesulfonamide
PubChem CID146575873
Molecular FormulaC21H20N2O4S
Molecular Weight396.47 g/mol
Exact Mass396.11
IUPAC NameN-[4-cyclopropyloxy-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethenesulfonamide
SMILESC=CS(=O)(=O)Nc1ccc(OC2CC2)c(-c2cn(C)c(=O)c3ccccc23)c1
InChIInChI=1S/C21H20N2O4S/c1-3-28(25,26)22-14-8-11-20(27-15-9-10-15)18(12-14)19-13-23(2)21(24)17-7-5-4-6-16(17)19/h3-8,11-13,15,22H,1,9-10H2,2H3
InChIKeyLTPOWFHVWQZPIS-UHFFFAOYSA-N
XLogP3.63
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(2-methyl-1-oxoisoquinolin-4-yl)-4-[(1-methylpiperidin-4-yl)methyl]phenyl]ethenesulfonamide
CID 157053563
N-[3-(2-methyl-1-oxoisoquinolin-4-yl)-4-[(2,4,6-trimethylphenyl)methyl]phenyl]ethenesulfonamide
CID 163939863
N-[3-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)-4-(4-fluoro-4-methylcyclohexyl)oxyphenyl]ethenesulfonamide
CID 163760305
N-[3-(7-cyclopropyl-2-methyl-1-oxoisoquinolin-4-yl)-4-(2,4-difluorophenoxy)phenyl]ethenesulfonamide
CID 146575430
[4-(cyclopropylmethoxy)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]sulfamic acid
CID 118021606
4-(2-cyclohexyloxy-5-ethylsulfonylphenyl)-2-methylisoquinolin-1-one
CID 144832847
N-[4-(4-chloro-3-fluoroanilino)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethenesulfonamide
CID 146575913
4-(2-cyclohexyloxy-5-methylsulfanylphenyl)-2-methylisoquinolin-1-one
CID 134311224
2-methyl-4-[5-methylsulfonyl-2-(3-oxocyclopentyl)oxyphenyl]isoquinolin-1-one
CID 151631773
N-[4-methoxy-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-enamide
CID 163606480
N-[3-(7-cyano-2-methyl-1-oxoisoquinolin-4-yl)-4-(2,4-difluorophenoxy)phenyl]ethenesulfonamide
CID 146575843
N-[4-(4,4-difluorocyclohexyl)oxy-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]methanesulfonamide
CID 71617461

Frequently Asked Questions

What is the IUPAC name of N-[4-cyclopropyloxy-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethenesulfonamide?
The IUPAC name of N-[4-cyclopropyloxy-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethenesulfonamide (CID 146575873) is N-[4-cyclopropyloxy-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethenesulfonamide.
What is the SMILES notation for N-[4-cyclopropyloxy-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethenesulfonamide?
The canonical SMILES for N-[4-cyclopropyloxy-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethenesulfonamide is C=CS(=O)(=O)Nc1ccc(OC2CC2)c(-c2cn(C)c(=O)c3ccccc23)c1.
What is the InChIKey of N-[4-cyclopropyloxy-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethenesulfonamide?
The InChIKey is LTPOWFHVWQZPIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4S/c1-3-28(25,26)22-14-8-11-20(27-15-9-10-15)18(12-14)19-13-23(2)21(24)17-7-5-4-6-16(17)19/h3-8,11-13,15,22H,1,9-10H2,2H3.
What are the key properties of N-[4-cyclopropyloxy-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethenesulfonamide?
N-[4-cyclopropyloxy-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethenesulfonamide has a molecular weight of 396.47 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-cyclopropyloxy-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethenesulfonamide is sourced from PubChem (CID 146575873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).