(E)-N-[4-(2,4-difluorophenoxy)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-1-ene-1-sulfonamide

C25H20F2N2O4S — CID 146525034

IUPAC(E)-N-[4-(2,4-difluorophenoxy)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-1-ene-1-sulfonamide
SMILESC/C=C/S(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3ccccc23)c1
InChIInChI=1S/C25H20F2N2O4S/c1-3-12-34(31,32)28-17-9-11-23(33-24-10-8-16(26)13-22(24)27)20(14-17)21-15-29(2)25(30)19-7-5-4-6-18(19)21/h3-15,28H,1-2H3/b12-3+
InChIKeyFGJKBEMRMSQIPR-KGVSQERTSA-N
MW482.51 g/mol
LogP5.55
Rot. Bonds6

About (E)-N-[4-(2,4-difluorophenoxy)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-1-ene-1-sulfonamide

(E)-N-[4-(2,4-difluorophenoxy)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-1-ene-1-sulfonamide (PubChem CID 146525034) has the molecular formula C25H20F2N2O4S and a molecular weight of 482.51 g/mol. Its IUPAC name is (E)-N-[4-(2,4-difluorophenoxy)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-1-ene-1-sulfonamide.

Molecular Properties

Compound Name(E)-N-[4-(2,4-difluorophenoxy)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-1-ene-1-sulfonamide
PubChem CID146525034
Molecular FormulaC25H20F2N2O4S
Molecular Weight482.51 g/mol
Exact Mass482.11
IUPAC Name(E)-N-[4-(2,4-difluorophenoxy)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-1-ene-1-sulfonamide
SMILESC/C=C/S(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3ccccc23)c1
InChIInChI=1S/C25H20F2N2O4S/c1-3-12-34(31,32)28-17-9-11-23(33-24-10-8-16(26)13-22(24)27)20(14-17)21-15-29(2)25(30)19-7-5-4-6-18(19)21/h3-15,28H,1-2H3/b12-3+
InChIKeyFGJKBEMRMSQIPR-KGVSQERTSA-N
XLogP5.55
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.51
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(2,4-difluorophenoxy)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-1-ene-1-sulfonamide?
The IUPAC name of (E)-N-[4-(2,4-difluorophenoxy)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-1-ene-1-sulfonamide (CID 146525034) is (E)-N-[4-(2,4-difluorophenoxy)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-1-ene-1-sulfonamide.
What is the SMILES notation for (E)-N-[4-(2,4-difluorophenoxy)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-1-ene-1-sulfonamide?
The canonical SMILES for (E)-N-[4-(2,4-difluorophenoxy)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-1-ene-1-sulfonamide is C/C=C/S(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3ccccc23)c1.
What is the InChIKey of (E)-N-[4-(2,4-difluorophenoxy)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-1-ene-1-sulfonamide?
The InChIKey is FGJKBEMRMSQIPR-KGVSQERTSA-N. The full InChI is InChI=1S/C25H20F2N2O4S/c1-3-12-34(31,32)28-17-9-11-23(33-24-10-8-16(26)13-22(24)27)20(14-17)21-15-29(2)25(30)19-7-5-4-6-18(19)21/h3-15,28H,1-2H3/b12-3+.
What are the key properties of (E)-N-[4-(2,4-difluorophenoxy)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-1-ene-1-sulfonamide?
(E)-N-[4-(2,4-difluorophenoxy)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-1-ene-1-sulfonamide has a molecular weight of 482.51 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(2,4-difluorophenoxy)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-1-ene-1-sulfonamide is sourced from PubChem (CID 146525034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).