N-tert-butyl-4-(1,3-dioxoisoindol-2-yl)benzenesulfonamide

C18H18N2O4S — CID 1101285

IUPACN-tert-butyl-4-(1,3-dioxoisoindol-2-yl)benzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C18H18N2O4S/c1-18(2,3)19-25(23,24)13-10-8-12(9-11-13)20-16(21)14-6-4-5-7-15(14)17(20)22/h4-11,19H,1-3H3
InChIKeyFHRKQWRNGTVTOB-UHFFFAOYSA-N
MW358.42 g/mol
LogP2.56
Rot. Bonds3

About N-tert-butyl-4-(1,3-dioxoisoindol-2-yl)benzenesulfonamide

N-tert-butyl-4-(1,3-dioxoisoindol-2-yl)benzenesulfonamide (PubChem CID 1101285) has the molecular formula C18H18N2O4S and a molecular weight of 358.42 g/mol. Its IUPAC name is N-tert-butyl-4-(1,3-dioxoisoindol-2-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-4-(1,3-dioxoisoindol-2-yl)benzenesulfonamide
PubChem CID1101285
Molecular FormulaC18H18N2O4S
Molecular Weight358.42 g/mol
Exact Mass358.10
IUPAC NameN-tert-butyl-4-(1,3-dioxoisoindol-2-yl)benzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C18H18N2O4S/c1-18(2,3)19-25(23,24)13-10-8-12(9-11-13)20-16(21)14-6-4-5-7-15(14)17(20)22/h4-11,19H,1-3H3
InChIKeyFHRKQWRNGTVTOB-UHFFFAOYSA-N
XLogP2.56
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 52.56
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-(4-Sulfamoyl-phenyl)-benzamide
CID 721954
4-(1,3-Dioxo-1,3-dihydro-isoindol-2-YL)-benzenesulfonamide
CID 3586494
N-(4-(Aminosulfonyl)phenyl)-4-tert-butylbenzamide
CID 315810
1-methyl-2-oxo-N-(2-phenylethyl)-2,3-dihydro-1H-indole-5-sulfonamide
CID 1511494
1-Methyl-5-{[(phenylethyl)amino]sulfonyl}indolin-2-one
CID 3163725
4-[(2E)-2-[2-(3-fluorophenyl)-2-oxoethylidene]-5-oxopyrrolidin-1-yl]benzenesulfonamide
CID 156010649
2-(2-methoxyethyl)-N-[4-(morpholin-4-ylsulfonyl)phenyl]-3-oxoisoindoline-4-carboxamide
CID 6619553
4-methyl-N-[4-(pyrrolidin-1-ylsulfonyl)phenyl]benzamide
CID 738960
3-(1,1-dioxido-3-oxo-1,2-benzisothiazol-2(3H)-yl)-N-(2-isopropenylphenyl)propanamide
CID 1003709
N-[4-(acetylsulfamoyl)phenyl]naphthalene-1-carboxamide
CID 1221316
N-(2-Ethyl-phenyl)-4-(pyrrolidine-1-sulfonyl)-benzamide
CID 1428538
4-(5-methyl-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl)benzenesulfonamide
CID 2866981

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-(1,3-dioxoisoindol-2-yl)benzenesulfonamide?
The IUPAC name of N-tert-butyl-4-(1,3-dioxoisoindol-2-yl)benzenesulfonamide (CID 1101285) is N-tert-butyl-4-(1,3-dioxoisoindol-2-yl)benzenesulfonamide.
What is the SMILES notation for N-tert-butyl-4-(1,3-dioxoisoindol-2-yl)benzenesulfonamide?
The canonical SMILES for N-tert-butyl-4-(1,3-dioxoisoindol-2-yl)benzenesulfonamide is CC(C)(C)NS(=O)(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of N-tert-butyl-4-(1,3-dioxoisoindol-2-yl)benzenesulfonamide?
The InChIKey is FHRKQWRNGTVTOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4S/c1-18(2,3)19-25(23,24)13-10-8-12(9-11-13)20-16(21)14-6-4-5-7-15(14)17(20)22/h4-11,19H,1-3H3.
What are the key properties of N-tert-butyl-4-(1,3-dioxoisoindol-2-yl)benzenesulfonamide?
N-tert-butyl-4-(1,3-dioxoisoindol-2-yl)benzenesulfonamide has a molecular weight of 358.42 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-(1,3-dioxoisoindol-2-yl)benzenesulfonamide is sourced from PubChem (CID 1101285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).