N-[4-(2,4-difluorophenoxy)-3-(3-methyl-4-oxo-2,5,6,7-tetrahydroisoindol-1-yl)phenyl]methanesulfonamide

C22H20F2N2O4S — CID 71812037

IUPACN-[4-(2,4-difluorophenoxy)-3-(3-methyl-4-oxo-2,5,6,7-tetrahydroisoindol-1-yl)phenyl]methanesulfonamide
SMILESCc1[nH]c(-c2cc(NS(C)(=O)=O)ccc2Oc2ccc(F)cc2F)c2c1C(=O)CCC2
InChIInChI=1S/C22H20F2N2O4S/c1-12-21-15(4-3-5-18(21)27)22(25-12)16-11-14(26-31(2,28)29)7-9-19(16)30-20-8-6-13(23)10-17(20)24/h6-11,25-26H,3-5H2,1-2H3
InChIKeyPLXPCRHHULAZDG-UHFFFAOYSA-N
MW446.48 g/mol
LogP4.95
Rot. Bonds5

About N-[4-(2,4-difluorophenoxy)-3-(3-methyl-4-oxo-2,5,6,7-tetrahydroisoindol-1-yl)phenyl]methanesulfonamide

N-[4-(2,4-difluorophenoxy)-3-(3-methyl-4-oxo-2,5,6,7-tetrahydroisoindol-1-yl)phenyl]methanesulfonamide (PubChem CID 71812037) has the molecular formula C22H20F2N2O4S and a molecular weight of 446.48 g/mol. Its IUPAC name is N-[4-(2,4-difluorophenoxy)-3-(3-methyl-4-oxo-2,5,6,7-tetrahydroisoindol-1-yl)phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-(2,4-difluorophenoxy)-3-(3-methyl-4-oxo-2,5,6,7-tetrahydroisoindol-1-yl)phenyl]methanesulfonamide
PubChem CID71812037
Molecular FormulaC22H20F2N2O4S
Molecular Weight446.48 g/mol
Exact Mass446.11
IUPAC NameN-[4-(2,4-difluorophenoxy)-3-(3-methyl-4-oxo-2,5,6,7-tetrahydroisoindol-1-yl)phenyl]methanesulfonamide
SMILESCc1[nH]c(-c2cc(NS(C)(=O)=O)ccc2Oc2ccc(F)cc2F)c2c1C(=O)CCC2
InChIInChI=1S/C22H20F2N2O4S/c1-12-21-15(4-3-5-18(21)27)22(25-12)16-11-14(26-31(2,28)29)7-9-19(16)30-20-8-6-13(23)10-17(20)24/h6-11,25-26H,3-5H2,1-2H3
InChIKeyPLXPCRHHULAZDG-UHFFFAOYSA-N
XLogP4.95
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2,4-difluorophenoxy)-3-(3-methyl-4-oxo-2,5,6,7-tetrahydroisoindol-1-yl)phenyl]methanesulfonamide?
The IUPAC name of N-[4-(2,4-difluorophenoxy)-3-(3-methyl-4-oxo-2,5,6,7-tetrahydroisoindol-1-yl)phenyl]methanesulfonamide (CID 71812037) is N-[4-(2,4-difluorophenoxy)-3-(3-methyl-4-oxo-2,5,6,7-tetrahydroisoindol-1-yl)phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-(2,4-difluorophenoxy)-3-(3-methyl-4-oxo-2,5,6,7-tetrahydroisoindol-1-yl)phenyl]methanesulfonamide?
The canonical SMILES for N-[4-(2,4-difluorophenoxy)-3-(3-methyl-4-oxo-2,5,6,7-tetrahydroisoindol-1-yl)phenyl]methanesulfonamide is Cc1[nH]c(-c2cc(NS(C)(=O)=O)ccc2Oc2ccc(F)cc2F)c2c1C(=O)CCC2.
What is the InChIKey of N-[4-(2,4-difluorophenoxy)-3-(3-methyl-4-oxo-2,5,6,7-tetrahydroisoindol-1-yl)phenyl]methanesulfonamide?
The InChIKey is PLXPCRHHULAZDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N2O4S/c1-12-21-15(4-3-5-18(21)27)22(25-12)16-11-14(26-31(2,28)29)7-9-19(16)30-20-8-6-13(23)10-17(20)24/h6-11,25-26H,3-5H2,1-2H3.
What are the key properties of N-[4-(2,4-difluorophenoxy)-3-(3-methyl-4-oxo-2,5,6,7-tetrahydroisoindol-1-yl)phenyl]methanesulfonamide?
N-[4-(2,4-difluorophenoxy)-3-(3-methyl-4-oxo-2,5,6,7-tetrahydroisoindol-1-yl)phenyl]methanesulfonamide has a molecular weight of 446.48 g/mol, XLogP of 4.95, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,4-difluorophenoxy)-3-(3-methyl-4-oxo-2,5,6,7-tetrahydroisoindol-1-yl)phenyl]methanesulfonamide is sourced from PubChem (CID 71812037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).