N-[3-(2-methyl-1-oxoisoquinolin-4-yl)-4-[(2,4,6-trimethylphenyl)methyl]phenyl]ethenesulfonamide

C28H28N2O3S — CID 163939863

IUPACN-[3-(2-methyl-1-oxoisoquinolin-4-yl)-4-[(2,4,6-trimethylphenyl)methyl]phenyl]ethenesulfonamide
SMILESC=CS(=O)(=O)Nc1ccc(Cc2c(C)cc(C)cc2C)c(-c2cn(C)c(=O)c3ccccc23)c1
InChIInChI=1S/C28H28N2O3S/c1-6-34(32,33)29-22-12-11-21(15-25-19(3)13-18(2)14-20(25)4)26(16-22)27-17-30(5)28(31)24-10-8-7-9-23(24)27/h6-14,16-17,29H,1,15H2,2-5H3
InChIKeyAHRUEEOBJULXOU-UHFFFAOYSA-N
MW472.61 g/mol
LogP5.61
Rot. Bonds6

About N-[3-(2-methyl-1-oxoisoquinolin-4-yl)-4-[(2,4,6-trimethylphenyl)methyl]phenyl]ethenesulfonamide

N-[3-(2-methyl-1-oxoisoquinolin-4-yl)-4-[(2,4,6-trimethylphenyl)methyl]phenyl]ethenesulfonamide (PubChem CID 163939863) has the molecular formula C28H28N2O3S and a molecular weight of 472.61 g/mol. Its IUPAC name is N-[3-(2-methyl-1-oxoisoquinolin-4-yl)-4-[(2,4,6-trimethylphenyl)methyl]phenyl]ethenesulfonamide.

Molecular Properties

Compound NameN-[3-(2-methyl-1-oxoisoquinolin-4-yl)-4-[(2,4,6-trimethylphenyl)methyl]phenyl]ethenesulfonamide
PubChem CID163939863
Molecular FormulaC28H28N2O3S
Molecular Weight472.61 g/mol
Exact Mass472.18
IUPAC NameN-[3-(2-methyl-1-oxoisoquinolin-4-yl)-4-[(2,4,6-trimethylphenyl)methyl]phenyl]ethenesulfonamide
SMILESC=CS(=O)(=O)Nc1ccc(Cc2c(C)cc(C)cc2C)c(-c2cn(C)c(=O)c3ccccc23)c1
InChIInChI=1S/C28H28N2O3S/c1-6-34(32,33)29-22-12-11-21(15-25-19(3)13-18(2)14-20(25)4)26(16-22)27-17-30(5)28(31)24-10-8-7-9-23(24)27/h6-14,16-17,29H,1,15H2,2-5H3
InChIKeyAHRUEEOBJULXOU-UHFFFAOYSA-N
XLogP5.61
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.61
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[3-(2-methyl-1-oxoisoquinolin-4-yl)-4-[(2,4,6-trimethylphenyl)methyl]phenyl]ethenesulfonamide with MolForge

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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-[4-cyclopropyloxy-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethenesulfonamide
CID 146575873
N-[3-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)-4-(2,4,6-trimethylphenoxy)phenyl]ethenesulfonamide
CID 163782057
N-[4-(4-chloro-3-fluoroanilino)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethenesulfonamide
CID 146575913
N-[4-[(4-fluorophenyl)methyl]-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-enamide
CID 159974677
5-[5-(ethenylsulfonylamino)-2-(2,4,6-trimethylphenoxy)phenyl]-N-ethyl-1-methyl-2-oxopyridine-3-carboxamide
CID 163873125
N-[3-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)-4-(3-methylphenoxy)phenyl]ethenesulfonamide
CID 162120668
4-[2-[(2-fluoro-4-methylphenyl)methyl]-6-(2-oxobut-3-enyl)phenyl]-2-methylisoquinolin-1-one
CID 163789758
N-[3-(7-cyclopropyl-2-methyl-1-oxoisoquinolin-4-yl)-4-(2,4-difluorophenoxy)phenyl]ethenesulfonamide
CID 146575430
4-[5-amino-2-[(2,4-difluorophenyl)methyl]phenyl]-2-methylisoquinolin-1-one
CID 158491150
N-[3-(7-cyano-2-methyl-1-oxoisoquinolin-4-yl)-4-(2,4-difluorophenoxy)phenyl]ethenesulfonamide
CID 146575843
[4-(cyclopropylmethoxy)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]sulfamic acid
CID 118021606

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methyl-1-oxoisoquinolin-4-yl)-4-[(2,4,6-trimethylphenyl)methyl]phenyl]ethenesulfonamide?
The IUPAC name of N-[3-(2-methyl-1-oxoisoquinolin-4-yl)-4-[(2,4,6-trimethylphenyl)methyl]phenyl]ethenesulfonamide (CID 163939863) is N-[3-(2-methyl-1-oxoisoquinolin-4-yl)-4-[(2,4,6-trimethylphenyl)methyl]phenyl]ethenesulfonamide.
What is the SMILES notation for N-[3-(2-methyl-1-oxoisoquinolin-4-yl)-4-[(2,4,6-trimethylphenyl)methyl]phenyl]ethenesulfonamide?
The canonical SMILES for N-[3-(2-methyl-1-oxoisoquinolin-4-yl)-4-[(2,4,6-trimethylphenyl)methyl]phenyl]ethenesulfonamide is C=CS(=O)(=O)Nc1ccc(Cc2c(C)cc(C)cc2C)c(-c2cn(C)c(=O)c3ccccc23)c1.
What is the InChIKey of N-[3-(2-methyl-1-oxoisoquinolin-4-yl)-4-[(2,4,6-trimethylphenyl)methyl]phenyl]ethenesulfonamide?
The InChIKey is AHRUEEOBJULXOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O3S/c1-6-34(32,33)29-22-12-11-21(15-25-19(3)13-18(2)14-20(25)4)26(16-22)27-17-30(5)28(31)24-10-8-7-9-23(24)27/h6-14,16-17,29H,1,15H2,2-5H3.
What are the key properties of N-[3-(2-methyl-1-oxoisoquinolin-4-yl)-4-[(2,4,6-trimethylphenyl)methyl]phenyl]ethenesulfonamide?
N-[3-(2-methyl-1-oxoisoquinolin-4-yl)-4-[(2,4,6-trimethylphenyl)methyl]phenyl]ethenesulfonamide has a molecular weight of 472.61 g/mol, XLogP of 5.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-methyl-1-oxoisoquinolin-4-yl)-4-[(2,4,6-trimethylphenyl)methyl]phenyl]ethenesulfonamide is sourced from PubChem (CID 163939863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).