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

C25H29N3O3S — CID 157053563

IUPACN-[3-(2-methyl-1-oxoisoquinolin-4-yl)-4-[(1-methylpiperidin-4-yl)methyl]phenyl]ethenesulfonamide
SMILESC=CS(=O)(=O)Nc1ccc(CC2CCN(C)CC2)c(-c2cn(C)c(=O)c3ccccc23)c1
InChIInChI=1S/C25H29N3O3S/c1-4-32(30,31)26-20-10-9-19(15-18-11-13-27(2)14-12-18)23(16-20)24-17-28(3)25(29)22-8-6-5-7-21(22)24/h4-10,16-18,26H,1,11-15H2,2-3H3
InChIKeyAAMIECFPTHDZSD-UHFFFAOYSA-N
MW451.59 g/mol
LogP3.97
Rot. Bonds6

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

N-[3-(2-methyl-1-oxoisoquinolin-4-yl)-4-[(1-methylpiperidin-4-yl)methyl]phenyl]ethenesulfonamide (PubChem CID 157053563) has the molecular formula C25H29N3O3S and a molecular weight of 451.59 g/mol. Its IUPAC name is N-[3-(2-methyl-1-oxoisoquinolin-4-yl)-4-[(1-methylpiperidin-4-yl)methyl]phenyl]ethenesulfonamide.

Molecular Properties

Compound NameN-[3-(2-methyl-1-oxoisoquinolin-4-yl)-4-[(1-methylpiperidin-4-yl)methyl]phenyl]ethenesulfonamide
PubChem CID157053563
Molecular FormulaC25H29N3O3S
Molecular Weight451.59 g/mol
Exact Mass451.19
IUPAC NameN-[3-(2-methyl-1-oxoisoquinolin-4-yl)-4-[(1-methylpiperidin-4-yl)methyl]phenyl]ethenesulfonamide
SMILESC=CS(=O)(=O)Nc1ccc(CC2CCN(C)CC2)c(-c2cn(C)c(=O)c3ccccc23)c1
InChIInChI=1S/C25H29N3O3S/c1-4-32(30,31)26-20-10-9-19(15-18-11-13-27(2)14-12-18)23(16-20)24-17-28(3)25(29)22-8-6-5-7-21(22)24/h4-10,16-18,26H,1,11-15H2,2-3H3
InChIKeyAAMIECFPTHDZSD-UHFFFAOYSA-N
XLogP3.97
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.59
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methyl-1-oxoisoquinolin-4-yl)-4-[(1-methylpiperidin-4-yl)methyl]phenyl]ethenesulfonamide?
The IUPAC name of N-[3-(2-methyl-1-oxoisoquinolin-4-yl)-4-[(1-methylpiperidin-4-yl)methyl]phenyl]ethenesulfonamide (CID 157053563) is N-[3-(2-methyl-1-oxoisoquinolin-4-yl)-4-[(1-methylpiperidin-4-yl)methyl]phenyl]ethenesulfonamide.
What is the SMILES notation for N-[3-(2-methyl-1-oxoisoquinolin-4-yl)-4-[(1-methylpiperidin-4-yl)methyl]phenyl]ethenesulfonamide?
The canonical SMILES for N-[3-(2-methyl-1-oxoisoquinolin-4-yl)-4-[(1-methylpiperidin-4-yl)methyl]phenyl]ethenesulfonamide is C=CS(=O)(=O)Nc1ccc(CC2CCN(C)CC2)c(-c2cn(C)c(=O)c3ccccc23)c1.
What is the InChIKey of N-[3-(2-methyl-1-oxoisoquinolin-4-yl)-4-[(1-methylpiperidin-4-yl)methyl]phenyl]ethenesulfonamide?
The InChIKey is AAMIECFPTHDZSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3S/c1-4-32(30,31)26-20-10-9-19(15-18-11-13-27(2)14-12-18)23(16-20)24-17-28(3)25(29)22-8-6-5-7-21(22)24/h4-10,16-18,26H,1,11-15H2,2-3H3.
What are the key properties of N-[3-(2-methyl-1-oxoisoquinolin-4-yl)-4-[(1-methylpiperidin-4-yl)methyl]phenyl]ethenesulfonamide?
N-[3-(2-methyl-1-oxoisoquinolin-4-yl)-4-[(1-methylpiperidin-4-yl)methyl]phenyl]ethenesulfonamide has a molecular weight of 451.59 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-methyl-1-oxoisoquinolin-4-yl)-4-[(1-methylpiperidin-4-yl)methyl]phenyl]ethenesulfonamide is sourced from PubChem (CID 157053563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).