N-[3-(7-cyclopropyl-2-methyl-1-oxoisoquinolin-4-yl)-4-(2,4-difluorophenoxy)phenyl]ethenesulfonamide

C27H22F2N2O4S — CID 146575430

IUPACN-[3-(7-cyclopropyl-2-methyl-1-oxoisoquinolin-4-yl)-4-(2,4-difluorophenoxy)phenyl]ethenesulfonamide
SMILESC=CS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3cc(C4CC4)ccc23)c1
InChIInChI=1S/C27H22F2N2O4S/c1-3-36(33,34)30-19-8-11-25(35-26-10-7-18(28)13-24(26)29)21(14-19)23-15-31(2)27(32)22-12-17(16-4-5-16)6-9-20(22)23/h3,6-16,30H,1,4-5H2,2H3
InChIKeyWMJBTRGOAYSLST-UHFFFAOYSA-N
MW508.55 g/mol
LogP6.04
Rot. Bonds7

About N-[3-(7-cyclopropyl-2-methyl-1-oxoisoquinolin-4-yl)-4-(2,4-difluorophenoxy)phenyl]ethenesulfonamide

N-[3-(7-cyclopropyl-2-methyl-1-oxoisoquinolin-4-yl)-4-(2,4-difluorophenoxy)phenyl]ethenesulfonamide (PubChem CID 146575430) has the molecular formula C27H22F2N2O4S and a molecular weight of 508.55 g/mol. Its IUPAC name is N-[3-(7-cyclopropyl-2-methyl-1-oxoisoquinolin-4-yl)-4-(2,4-difluorophenoxy)phenyl]ethenesulfonamide.

Molecular Properties

Compound NameN-[3-(7-cyclopropyl-2-methyl-1-oxoisoquinolin-4-yl)-4-(2,4-difluorophenoxy)phenyl]ethenesulfonamide
PubChem CID146575430
Molecular FormulaC27H22F2N2O4S
Molecular Weight508.55 g/mol
Exact Mass508.13
IUPAC NameN-[3-(7-cyclopropyl-2-methyl-1-oxoisoquinolin-4-yl)-4-(2,4-difluorophenoxy)phenyl]ethenesulfonamide
SMILESC=CS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3cc(C4CC4)ccc23)c1
InChIInChI=1S/C27H22F2N2O4S/c1-3-36(33,34)30-19-8-11-25(35-26-10-7-18(28)13-24(26)29)21(14-19)23-15-31(2)27(32)22-12-17(16-4-5-16)6-9-20(22)23/h3,6-16,30H,1,4-5H2,2H3
InChIKeyWMJBTRGOAYSLST-UHFFFAOYSA-N
XLogP6.04
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.55
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(7-cyano-2-methyl-1-oxoisoquinolin-4-yl)-4-(2,4-difluorophenoxy)phenyl]ethenesulfonamide
CID 146575843
N-[4-(2,4-difluorophenoxy)-3-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethanesulfonamide
CID 118027928
N-[4-(2,4-difluorophenoxy)-3-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)phenyl]ethenesulfonamide
CID 157238786
N-[4-cyclopropyloxy-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethenesulfonamide
CID 146575873
N-[4-(2,4-difluorophenoxy)-3-(3-methyl-4-oxophthalazin-1-yl)phenyl]ethenesulfonamide
CID 146575542
N-[3-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)-4-(4-fluorophenoxy)phenyl]ethenesulfonamide
CID 160859383
N-[4-(2-fluoro-4-methylphenoxy)-3-[1-methyl-6-oxo-5-(2-oxopropyl)-3-pyridinyl]phenyl]ethenesulfonamide
CID 163760302
7-[2-(2,4-difluorophenoxy)-5-(ethylsulfonylamino)phenyl]-5-methyl-4-oxothieno[3,2-c]pyridine-2-carboxylic acid
CID 155457492
N-[4-(2,4-difluorophenoxy)-3-(5-methyl-4-oxo-2-propan-2-yloxypyrazolo[4,3-c]pyridin-7-yl)phenyl]ethanesulfonamide
CID 134512215
N-[4-(2,4-difluorophenoxy)-3-(5-methoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]methanesulfonamide
CID 118021474
7-[2-(2,4-difluorophenoxy)-5-(methylamino)phenyl]-5-methyl-1H-pyrrolo[3,2-c]pyridin-4-one
CID 134512417
N-[3-[5-amino-4-(ethyliminomethyl)-1-methyl-6-oxo-3-pyridinyl]-4-(2,4-difluorophenoxy)phenyl]ethanesulfonamide
CID 134512499

Frequently Asked Questions

What is the IUPAC name of N-[3-(7-cyclopropyl-2-methyl-1-oxoisoquinolin-4-yl)-4-(2,4-difluorophenoxy)phenyl]ethenesulfonamide?
The IUPAC name of N-[3-(7-cyclopropyl-2-methyl-1-oxoisoquinolin-4-yl)-4-(2,4-difluorophenoxy)phenyl]ethenesulfonamide (CID 146575430) is N-[3-(7-cyclopropyl-2-methyl-1-oxoisoquinolin-4-yl)-4-(2,4-difluorophenoxy)phenyl]ethenesulfonamide.
What is the SMILES notation for N-[3-(7-cyclopropyl-2-methyl-1-oxoisoquinolin-4-yl)-4-(2,4-difluorophenoxy)phenyl]ethenesulfonamide?
The canonical SMILES for N-[3-(7-cyclopropyl-2-methyl-1-oxoisoquinolin-4-yl)-4-(2,4-difluorophenoxy)phenyl]ethenesulfonamide is C=CS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3cc(C4CC4)ccc23)c1.
What is the InChIKey of N-[3-(7-cyclopropyl-2-methyl-1-oxoisoquinolin-4-yl)-4-(2,4-difluorophenoxy)phenyl]ethenesulfonamide?
The InChIKey is WMJBTRGOAYSLST-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F2N2O4S/c1-3-36(33,34)30-19-8-11-25(35-26-10-7-18(28)13-24(26)29)21(14-19)23-15-31(2)27(32)22-12-17(16-4-5-16)6-9-20(22)23/h3,6-16,30H,1,4-5H2,2H3.
What are the key properties of N-[3-(7-cyclopropyl-2-methyl-1-oxoisoquinolin-4-yl)-4-(2,4-difluorophenoxy)phenyl]ethenesulfonamide?
N-[3-(7-cyclopropyl-2-methyl-1-oxoisoquinolin-4-yl)-4-(2,4-difluorophenoxy)phenyl]ethenesulfonamide has a molecular weight of 508.55 g/mol, XLogP of 6.04, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(7-cyclopropyl-2-methyl-1-oxoisoquinolin-4-yl)-4-(2,4-difluorophenoxy)phenyl]ethenesulfonamide is sourced from PubChem (CID 146575430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).