N-benzyl-N-(4-methoxyphenyl)-1,3-dioxoisoindole-5-sulfonamide

C22H18N2O5S — CID 56587385

IUPACN-benzyl-N-(4-methoxyphenyl)-1,3-dioxoisoindole-5-sulfonamide
SMILESCOc1ccc(N(Cc2ccccc2)S(=O)(=O)c2ccc3c(c2)C(=O)NC3=O)cc1
InChIInChI=1S/C22H18N2O5S/c1-29-17-9-7-16(8-10-17)24(14-15-5-3-2-4-6-15)30(27,28)18-11-12-19-20(13-18)22(26)23-21(19)25/h2-13H,14H2,1H3,(H,23,25,26)
InChIKeyJJBCWGLERZJRGR-UHFFFAOYSA-N
MW422.46 g/mol
LogP2.97
Rot. Bonds6

About N-benzyl-N-(4-methoxyphenyl)-1,3-dioxoisoindole-5-sulfonamide

N-benzyl-N-(4-methoxyphenyl)-1,3-dioxoisoindole-5-sulfonamide (PubChem CID 56587385) has the molecular formula C22H18N2O5S and a molecular weight of 422.46 g/mol. Its IUPAC name is N-benzyl-N-(4-methoxyphenyl)-1,3-dioxoisoindole-5-sulfonamide.

Molecular Properties

Compound NameN-benzyl-N-(4-methoxyphenyl)-1,3-dioxoisoindole-5-sulfonamide
PubChem CID56587385
Molecular FormulaC22H18N2O5S
Molecular Weight422.46 g/mol
Exact Mass422.09
IUPAC NameN-benzyl-N-(4-methoxyphenyl)-1,3-dioxoisoindole-5-sulfonamide
SMILESCOc1ccc(N(Cc2ccccc2)S(=O)(=O)c2ccc3c(c2)C(=O)NC3=O)cc1
InChIInChI=1S/C22H18N2O5S/c1-29-17-9-7-16(8-10-17)24(14-15-5-3-2-4-6-15)30(27,28)18-11-12-19-20(13-18)22(26)23-21(19)25/h2-13H,14H2,1H3,(H,23,25,26)
InChIKeyJJBCWGLERZJRGR-UHFFFAOYSA-N
XLogP2.97
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 ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-benzyl-N-(4-methoxyphenyl)benzenesulfonamide
CID 100591331
N-ethyl-1,3-dioxo-N-phenylisoindole-5-sulfonamide
CID 100820451
N-(3,4-dimethoxyphenyl)-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 24719654
N-benzyl-N-(4-methoxyphenyl)-1-methylpyrazole-4-sulfonamide
CID 55647315
N-(4-methoxyphenyl)-N-[(3-methoxyphenyl)methyl]-4-nitrobenzenesulfonamide
CID 46022697
N-[(3-methoxyphenyl)methyl]-N-phenylbenzenesulfonamide
CID 57388637
N-benzyl-N-(3-methoxyphenyl)benzenesulfonamide
CID 24718071
N-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-4-methylbenzenesulfonamide
CID 35766206
N-benzyl-2,4-difluoro-N-(4-methoxyphenyl)benzenesulfonamide
CID 32681303
N-(3-fluoro-4-methylphenyl)-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 46014788
N-benzyl-5-fluoro-N-(4-methoxyphenyl)-2-methylbenzenesulfonamide
CID 46022824
N,N-dibenzyl-4-methoxybenzenesulfonamide
CID 1005048

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(4-methoxyphenyl)-1,3-dioxoisoindole-5-sulfonamide?
The IUPAC name of N-benzyl-N-(4-methoxyphenyl)-1,3-dioxoisoindole-5-sulfonamide (CID 56587385) is N-benzyl-N-(4-methoxyphenyl)-1,3-dioxoisoindole-5-sulfonamide.
What is the SMILES notation for N-benzyl-N-(4-methoxyphenyl)-1,3-dioxoisoindole-5-sulfonamide?
The canonical SMILES for N-benzyl-N-(4-methoxyphenyl)-1,3-dioxoisoindole-5-sulfonamide is COc1ccc(N(Cc2ccccc2)S(=O)(=O)c2ccc3c(c2)C(=O)NC3=O)cc1.
What is the InChIKey of N-benzyl-N-(4-methoxyphenyl)-1,3-dioxoisoindole-5-sulfonamide?
The InChIKey is JJBCWGLERZJRGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O5S/c1-29-17-9-7-16(8-10-17)24(14-15-5-3-2-4-6-15)30(27,28)18-11-12-19-20(13-18)22(26)23-21(19)25/h2-13H,14H2,1H3,(H,23,25,26).
What are the key properties of N-benzyl-N-(4-methoxyphenyl)-1,3-dioxoisoindole-5-sulfonamide?
N-benzyl-N-(4-methoxyphenyl)-1,3-dioxoisoindole-5-sulfonamide has a molecular weight of 422.46 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(4-methoxyphenyl)-1,3-dioxoisoindole-5-sulfonamide is sourced from PubChem (CID 56587385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).