2-(4-methoxyphenyl)-N-[(4-methylphenyl)sulfonylmethyl]-3-oxo-1H-isoindole-1-carboxamide

C24H22N2O5S — CID 166071197

IUPAC2-(4-methoxyphenyl)-N-[(4-methylphenyl)sulfonylmethyl]-3-oxo-1H-isoindole-1-carboxamide
SMILESCOc1ccc(N2C(=O)c3ccccc3C2C(=O)NCS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C24H22N2O5S/c1-16-7-13-19(14-8-16)32(29,30)15-25-23(27)22-20-5-3-4-6-21(20)24(28)26(22)17-9-11-18(31-2)12-10-17/h3-14,22H,15H2,1-2H3,(H,25,27)
InChIKeyXQPDIIHXEJBUIH-UHFFFAOYSA-N
MW450.52 g/mol
LogP3.25
Rot. Bonds6

About 2-(4-methoxyphenyl)-N-[(4-methylphenyl)sulfonylmethyl]-3-oxo-1H-isoindole-1-carboxamide

2-(4-methoxyphenyl)-N-[(4-methylphenyl)sulfonylmethyl]-3-oxo-1H-isoindole-1-carboxamide (PubChem CID 166071197) has the molecular formula C24H22N2O5S and a molecular weight of 450.52 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-N-[(4-methylphenyl)sulfonylmethyl]-3-oxo-1H-isoindole-1-carboxamide.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-N-[(4-methylphenyl)sulfonylmethyl]-3-oxo-1H-isoindole-1-carboxamide
PubChem CID166071197
Molecular FormulaC24H22N2O5S
Molecular Weight450.52 g/mol
Exact Mass450.12
IUPAC Name2-(4-methoxyphenyl)-N-[(4-methylphenyl)sulfonylmethyl]-3-oxo-1H-isoindole-1-carboxamide
SMILESCOc1ccc(N2C(=O)c3ccccc3C2C(=O)NCS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C24H22N2O5S/c1-16-7-13-19(14-8-16)32(29,30)15-25-23(27)22-20-5-3-4-6-21(20)24(28)26(22)17-9-11-18(31-2)12-10-17/h3-14,22H,15H2,1-2H3,(H,25,27)
InChIKeyXQPDIIHXEJBUIH-UHFFFAOYSA-N
XLogP3.25
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-N-[(4-methylphenyl)sulfonylmethyl]-3-oxo-1H-isoindole-1-carboxamide?
The IUPAC name of 2-(4-methoxyphenyl)-N-[(4-methylphenyl)sulfonylmethyl]-3-oxo-1H-isoindole-1-carboxamide (CID 166071197) is 2-(4-methoxyphenyl)-N-[(4-methylphenyl)sulfonylmethyl]-3-oxo-1H-isoindole-1-carboxamide.
What is the SMILES notation for 2-(4-methoxyphenyl)-N-[(4-methylphenyl)sulfonylmethyl]-3-oxo-1H-isoindole-1-carboxamide?
The canonical SMILES for 2-(4-methoxyphenyl)-N-[(4-methylphenyl)sulfonylmethyl]-3-oxo-1H-isoindole-1-carboxamide is COc1ccc(N2C(=O)c3ccccc3C2C(=O)NCS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-N-[(4-methylphenyl)sulfonylmethyl]-3-oxo-1H-isoindole-1-carboxamide?
The InChIKey is XQPDIIHXEJBUIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O5S/c1-16-7-13-19(14-8-16)32(29,30)15-25-23(27)22-20-5-3-4-6-21(20)24(28)26(22)17-9-11-18(31-2)12-10-17/h3-14,22H,15H2,1-2H3,(H,25,27).
What are the key properties of 2-(4-methoxyphenyl)-N-[(4-methylphenyl)sulfonylmethyl]-3-oxo-1H-isoindole-1-carboxamide?
2-(4-methoxyphenyl)-N-[(4-methylphenyl)sulfonylmethyl]-3-oxo-1H-isoindole-1-carboxamide has a molecular weight of 450.52 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-N-[(4-methylphenyl)sulfonylmethyl]-3-oxo-1H-isoindole-1-carboxamide is sourced from PubChem (CID 166071197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).