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

C22H22N2O4S — CID 71760902

IUPACN-[3-(3-methyl-4-oxo-2,5,6,7-tetrahydroisoindol-1-yl)-4-phenoxyphenyl]methanesulfonamide
SMILESCc1[nH]c(-c2cc(NS(C)(=O)=O)ccc2Oc2ccccc2)c2c1C(=O)CCC2
InChIInChI=1S/C22H22N2O4S/c1-14-21-17(9-6-10-19(21)25)22(23-14)18-13-15(24-29(2,26)27)11-12-20(18)28-16-7-4-3-5-8-16/h3-5,7-8,11-13,23-24H,6,9-10H2,1-2H3
InChIKeyGZFJPALDEYOFHA-UHFFFAOYSA-N
MW410.50 g/mol
LogP4.67
Rot. Bonds5

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

N-[3-(3-methyl-4-oxo-2,5,6,7-tetrahydroisoindol-1-yl)-4-phenoxyphenyl]methanesulfonamide (PubChem CID 71760902) has the molecular formula C22H22N2O4S and a molecular weight of 410.50 g/mol. Its IUPAC name is N-[3-(3-methyl-4-oxo-2,5,6,7-tetrahydroisoindol-1-yl)-4-phenoxyphenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-(3-methyl-4-oxo-2,5,6,7-tetrahydroisoindol-1-yl)-4-phenoxyphenyl]methanesulfonamide
PubChem CID71760902
Molecular FormulaC22H22N2O4S
Molecular Weight410.50 g/mol
Exact Mass410.13
IUPAC NameN-[3-(3-methyl-4-oxo-2,5,6,7-tetrahydroisoindol-1-yl)-4-phenoxyphenyl]methanesulfonamide
SMILESCc1[nH]c(-c2cc(NS(C)(=O)=O)ccc2Oc2ccccc2)c2c1C(=O)CCC2
InChIInChI=1S/C22H22N2O4S/c1-14-21-17(9-6-10-19(21)25)22(23-14)18-13-15(24-29(2,26)27)11-12-20(18)28-16-7-4-3-5-8-16/h3-5,7-8,11-13,23-24H,6,9-10H2,1-2H3
InChIKeyGZFJPALDEYOFHA-UHFFFAOYSA-N
XLogP4.67
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[3-(3-methyl-4-oxo-2,5,6,7-tetrahydroisoindol-1-yl)-4-phenoxyphenyl]methanesulfonamide with MolForge

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Related Compounds

N-[3-(7-Methyl-1-Oxo-2,6-Dihydro-1h-Pyrrolo[3,4-D]pyridazin-5-Yl)-4-Phenoxyphenyl]ethanesulfonamide
CID 135567317
N-[3-(8-methyl-1-oxidanylidene-2H-pyrrolo[1,2-a]pyrazin-6-yl)-4-phenoxy-phenyl]methanesulfonamide
CID 139341527
US9776990, Example 2
CID 71811973
US9776990, Example 46
CID 71812037
1-(5-amino-2-phenoxyphenyl)-3-methyl-2,5,6,7-tetrahydro-4H-isoindol-4-one
CID 71812048
3-Methyl-1-(2-phenoxyphenyl)-2,5-dihydropyrrolo[3,4-c]pyridin-4-one
CID 86270617
N-[4-(2,4-difluorophenoxy)-3-(3-methyl-4-oxo-2,5,6,7-tetrahydropyrrolo[3,4-c]pyridin-1-yl)phenyl]methanesulfonamide
CID 86271751
2-methyl-5-(2-phenoxyphenyl)-1H-pyrrole-3-carboxamide
CID 86299218
N-[3-(3-methyl-4-oxo-2,5,6,7-tetrahydropyrrolo[3,4-c]pyridin-1-yl)-4-phenoxyphenyl]methanesulfonamide
CID 90387291
5-(5-amino-2-phenoxyphenyl)-2-methyl-1H-pyrrole-3-carboxamide
CID 90413429
5-[5-(methanesulfonamido)-2-phenoxyphenyl]-2-methyl-1H-pyrrole-3-carboxamide
CID 90415492
N-[3-(7-methyl-1-oxo-2,6-dihydropyrrolo[3,4-d]pyridazin-5-yl)-4-phenoxyphenyl]methanesulfonamide
CID 136387525

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-methyl-4-oxo-2,5,6,7-tetrahydroisoindol-1-yl)-4-phenoxyphenyl]methanesulfonamide?
The IUPAC name of N-[3-(3-methyl-4-oxo-2,5,6,7-tetrahydroisoindol-1-yl)-4-phenoxyphenyl]methanesulfonamide (CID 71760902) is N-[3-(3-methyl-4-oxo-2,5,6,7-tetrahydroisoindol-1-yl)-4-phenoxyphenyl]methanesulfonamide.
What is the SMILES notation for N-[3-(3-methyl-4-oxo-2,5,6,7-tetrahydroisoindol-1-yl)-4-phenoxyphenyl]methanesulfonamide?
The canonical SMILES for N-[3-(3-methyl-4-oxo-2,5,6,7-tetrahydroisoindol-1-yl)-4-phenoxyphenyl]methanesulfonamide is Cc1[nH]c(-c2cc(NS(C)(=O)=O)ccc2Oc2ccccc2)c2c1C(=O)CCC2.
What is the InChIKey of N-[3-(3-methyl-4-oxo-2,5,6,7-tetrahydroisoindol-1-yl)-4-phenoxyphenyl]methanesulfonamide?
The InChIKey is GZFJPALDEYOFHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4S/c1-14-21-17(9-6-10-19(21)25)22(23-14)18-13-15(24-29(2,26)27)11-12-20(18)28-16-7-4-3-5-8-16/h3-5,7-8,11-13,23-24H,6,9-10H2,1-2H3.
What are the key properties of N-[3-(3-methyl-4-oxo-2,5,6,7-tetrahydroisoindol-1-yl)-4-phenoxyphenyl]methanesulfonamide?
N-[3-(3-methyl-4-oxo-2,5,6,7-tetrahydroisoindol-1-yl)-4-phenoxyphenyl]methanesulfonamide has a molecular weight of 410.50 g/mol, XLogP of 4.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-methyl-4-oxo-2,5,6,7-tetrahydroisoindol-1-yl)-4-phenoxyphenyl]methanesulfonamide is sourced from PubChem (CID 71760902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).