4-[(1,3-dioxoisoindol-2-yl)methyl]-N-(4-methoxyphenyl)benzenesulfonamide

C22H18N2O5S — CID 17016376

IUPAC4-[(1,3-dioxoisoindol-2-yl)methyl]-N-(4-methoxyphenyl)benzenesulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2ccc(CN3C(=O)c4ccccc4C3=O)cc2)cc1
InChIInChI=1S/C22H18N2O5S/c1-29-17-10-8-16(9-11-17)23-30(27,28)18-12-6-15(7-13-18)14-24-21(25)19-4-2-3-5-20(19)22(24)26/h2-13,23H,14H2,1H3
InChIKeySMWKHNSEYCYCHV-UHFFFAOYSA-N
MW422.46 g/mol
LogP3.29
Rot. Bonds6

About 4-[(1,3-dioxoisoindol-2-yl)methyl]-N-(4-methoxyphenyl)benzenesulfonamide

4-[(1,3-dioxoisoindol-2-yl)methyl]-N-(4-methoxyphenyl)benzenesulfonamide (PubChem CID 17016376) has the molecular formula C22H18N2O5S and a molecular weight of 422.46 g/mol. Its IUPAC name is 4-[(1,3-dioxoisoindol-2-yl)methyl]-N-(4-methoxyphenyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[(1,3-dioxoisoindol-2-yl)methyl]-N-(4-methoxyphenyl)benzenesulfonamide
PubChem CID17016376
Molecular FormulaC22H18N2O5S
Molecular Weight422.46 g/mol
Exact Mass422.09
IUPAC Name4-[(1,3-dioxoisoindol-2-yl)methyl]-N-(4-methoxyphenyl)benzenesulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2ccc(CN3C(=O)c4ccccc4C3=O)cc2)cc1
InChIInChI=1S/C22H18N2O5S/c1-29-17-10-8-16(9-11-17)23-30(27,28)18-12-6-15(7-13-18)14-24-21(25)19-4-2-3-5-20(19)22(24)26/h2-13,23H,14H2,1H3
InChIKeySMWKHNSEYCYCHV-UHFFFAOYSA-N
XLogP3.29
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(1,3-dioxoisoindol-2-yl)methyl]-N-(4-methoxyphenyl)benzenesulfonamide?
The IUPAC name of 4-[(1,3-dioxoisoindol-2-yl)methyl]-N-(4-methoxyphenyl)benzenesulfonamide (CID 17016376) is 4-[(1,3-dioxoisoindol-2-yl)methyl]-N-(4-methoxyphenyl)benzenesulfonamide.
What is the SMILES notation for 4-[(1,3-dioxoisoindol-2-yl)methyl]-N-(4-methoxyphenyl)benzenesulfonamide?
The canonical SMILES for 4-[(1,3-dioxoisoindol-2-yl)methyl]-N-(4-methoxyphenyl)benzenesulfonamide is COc1ccc(NS(=O)(=O)c2ccc(CN3C(=O)c4ccccc4C3=O)cc2)cc1.
What is the InChIKey of 4-[(1,3-dioxoisoindol-2-yl)methyl]-N-(4-methoxyphenyl)benzenesulfonamide?
The InChIKey is SMWKHNSEYCYCHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O5S/c1-29-17-10-8-16(9-11-17)23-30(27,28)18-12-6-15(7-13-18)14-24-21(25)19-4-2-3-5-20(19)22(24)26/h2-13,23H,14H2,1H3.
What are the key properties of 4-[(1,3-dioxoisoindol-2-yl)methyl]-N-(4-methoxyphenyl)benzenesulfonamide?
4-[(1,3-dioxoisoindol-2-yl)methyl]-N-(4-methoxyphenyl)benzenesulfonamide has a molecular weight of 422.46 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,3-dioxoisoindol-2-yl)methyl]-N-(4-methoxyphenyl)benzenesulfonamide is sourced from PubChem (CID 17016376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).