N-(2-benzyl-1,3-dioxoisoindol-5-yl)-4-methylbenzenesulfonamide

C22H18N2O4S — CID 71579439

IUPACN-(2-benzyl-1,3-dioxoisoindol-5-yl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(Cc2ccccc2)C3=O)cc1
InChIInChI=1S/C22H18N2O4S/c1-15-7-10-18(11-8-15)29(27,28)23-17-9-12-19-20(13-17)22(26)24(21(19)25)14-16-5-3-2-4-6-16/h2-13,23H,14H2,1H3
InChIKeySQSJKSLJDONIBK-UHFFFAOYSA-N
MW406.46 g/mol
LogP3.59
Rot. Bonds5

About N-(2-benzyl-1,3-dioxoisoindol-5-yl)-4-methylbenzenesulfonamide

N-(2-benzyl-1,3-dioxoisoindol-5-yl)-4-methylbenzenesulfonamide (PubChem CID 71579439) has the molecular formula C22H18N2O4S and a molecular weight of 406.46 g/mol. Its IUPAC name is N-(2-benzyl-1,3-dioxoisoindol-5-yl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(2-benzyl-1,3-dioxoisoindol-5-yl)-4-methylbenzenesulfonamide
PubChem CID71579439
Molecular FormulaC22H18N2O4S
Molecular Weight406.46 g/mol
Exact Mass406.10
IUPAC NameN-(2-benzyl-1,3-dioxoisoindol-5-yl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(Cc2ccccc2)C3=O)cc1
InChIInChI=1S/C22H18N2O4S/c1-15-7-10-18(11-8-15)29(27,28)23-17-9-12-19-20(13-17)22(26)24(21(19)25)14-16-5-3-2-4-6-16/h2-13,23H,14H2,1H3
InChIKeySQSJKSLJDONIBK-UHFFFAOYSA-N
XLogP3.59
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chlorophenyl)-4-[(1,3-dioxoisoindol-2-yl)methyl]benzenesulfonamide
CID 17016382
N-(3-benzylphenyl)-4-methylbenzenesulfonamide
CID 3765217
N-(1-benzylbenzimidazol-5-yl)-4-methylbenzenesulfonamide
CID 1373136
N-(1-benzylindazol-5-yl)-4-methylbenzenesulfonamide
CID 169370080
N-[3-[(1,3-dioxoisoindol-2-yl)methyl]-4-methoxyphenyl]benzenesulfonamide
CID 1298364
4-[(1,3-dioxoisoindol-2-yl)methyl]-N-[4-(morpholin-4-ylmethyl)phenyl]benzenesulfonamide
CID 108781141
N-(2-benzyl-5-methylpyrazol-3-yl)-4-methylbenzenesulfonamide
CID 13219968
N-[4-(3-benzyl-2-oxo-1,3-diazinan-1-yl)phenyl]-4-methylbenzenesulfonamide
CID 42869133
4-methyl-N-[3-(piperidin-1-ylmethyl)phenyl]benzenesulfonamide
CID 169370271
4-(benzenesulfonamido)-N-(3,5-dimethylphenyl)benzenesulfonamide
CID 3385972
2-[(4-methylphenyl)methyl]isoquinoline-1,3,4-trione
CID 177415175
N-[3-(dimethylamino)-4-methylphenyl]-4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]benzenesulfonamide
CID 20914342

Frequently Asked Questions

What is the IUPAC name of N-(2-benzyl-1,3-dioxoisoindol-5-yl)-4-methylbenzenesulfonamide?
The IUPAC name of N-(2-benzyl-1,3-dioxoisoindol-5-yl)-4-methylbenzenesulfonamide (CID 71579439) is N-(2-benzyl-1,3-dioxoisoindol-5-yl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(2-benzyl-1,3-dioxoisoindol-5-yl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-(2-benzyl-1,3-dioxoisoindol-5-yl)-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(Cc2ccccc2)C3=O)cc1.
What is the InChIKey of N-(2-benzyl-1,3-dioxoisoindol-5-yl)-4-methylbenzenesulfonamide?
The InChIKey is SQSJKSLJDONIBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O4S/c1-15-7-10-18(11-8-15)29(27,28)23-17-9-12-19-20(13-17)22(26)24(21(19)25)14-16-5-3-2-4-6-16/h2-13,23H,14H2,1H3.
What are the key properties of N-(2-benzyl-1,3-dioxoisoindol-5-yl)-4-methylbenzenesulfonamide?
N-(2-benzyl-1,3-dioxoisoindol-5-yl)-4-methylbenzenesulfonamide has a molecular weight of 406.46 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzyl-1,3-dioxoisoindol-5-yl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 71579439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).