5-[(4R,7S)-1,3-dihydroxy-4,5,6,7-tetrahydro-4,7-epoxyisoindol-2-yl]-N-ethyl-2-methyl-N-phenylbenzenesulfonamide

C23H24N2O5S — CID 91514645

IUPAC5-[(4R,7S)-1,3-dihydroxy-4,5,6,7-tetrahydro-4,7-epoxyisoindol-2-yl]-N-ethyl-2-methyl-N-phenylbenzenesulfonamide
SMILESCCN(c1ccccc1)S(=O)(=O)c1cc(-n2c(O)c3c(c2O)[C@H]2CC[C@@H]3O2)ccc1C
InChIInChI=1S/C23H24N2O5S/c1-3-24(15-7-5-4-6-8-15)31(28,29)19-13-16(10-9-14(19)2)25-22(26)20-17-11-12-18(30-17)21(20)23(25)27/h4-10,13,17-18,26-27H,3,11-12H2,1-2H3/t17-,18+
InChIKeyNQVRAFSHZMHYMI-HDICACEKSA-N
MW440.52 g/mol
LogP4.32
Rot. Bonds5

About 5-[(4R,7S)-1,3-dihydroxy-4,5,6,7-tetrahydro-4,7-epoxyisoindol-2-yl]-N-ethyl-2-methyl-N-phenylbenzenesulfonamide

5-[(4R,7S)-1,3-dihydroxy-4,5,6,7-tetrahydro-4,7-epoxyisoindol-2-yl]-N-ethyl-2-methyl-N-phenylbenzenesulfonamide (PubChem CID 91514645) has the molecular formula C23H24N2O5S and a molecular weight of 440.52 g/mol. Its IUPAC name is 5-[(4R,7S)-1,3-dihydroxy-4,5,6,7-tetrahydro-4,7-epoxyisoindol-2-yl]-N-ethyl-2-methyl-N-phenylbenzenesulfonamide.

Molecular Properties

Compound Name5-[(4R,7S)-1,3-dihydroxy-4,5,6,7-tetrahydro-4,7-epoxyisoindol-2-yl]-N-ethyl-2-methyl-N-phenylbenzenesulfonamide
PubChem CID91514645
Molecular FormulaC23H24N2O5S
Molecular Weight440.52 g/mol
Exact Mass440.14
IUPAC Name5-[(4R,7S)-1,3-dihydroxy-4,5,6,7-tetrahydro-4,7-epoxyisoindol-2-yl]-N-ethyl-2-methyl-N-phenylbenzenesulfonamide
SMILESCCN(c1ccccc1)S(=O)(=O)c1cc(-n2c(O)c3c(c2O)[C@H]2CC[C@@H]3O2)ccc1C
InChIInChI=1S/C23H24N2O5S/c1-3-24(15-7-5-4-6-8-15)31(28,29)19-13-16(10-9-14(19)2)25-22(26)20-17-11-12-18(30-17)21(20)23(25)27/h4-10,13,17-18,26-27H,3,11-12H2,1-2H3/t17-,18+
InChIKeyNQVRAFSHZMHYMI-HDICACEKSA-N
XLogP4.32
TPSA92.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[(4R,7S)-1,3-dihydroxy-4,5,6,7-tetrahydro-4,7-epoxyisoindol-2-yl]-N-ethyl-2-methyl-N-phenylbenzenesulfonamide with MolForge

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Related Compounds

5-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-N-ethyl-2-methyl-N-phenylbenzenesulfonamide
CID 68543054
N-ethyl-1,4,7-trimethyl-2,3-dioxo-N-phenylquinoxaline-6-sulfonamide
CID 20914041
[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 3-[ethyl(phenyl)sulfamoyl]-4-methylbenzoate
CID 16535088
3-[ethyl(phenyl)sulfamoyl]-4-methyl-N-propylbenzamide
CID 18104844
N-ethyl-2-methyl-N-phenyl-5-[4-(2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]benzenesulfonamide
CID 30738697
2-[ethyl(phenyl)sulfamoyl]benzoic acid
CID 18615557
3-[ethyl(phenyl)sulfamoyl]-4-methyl-N-(3-piperidin-1-ylpropyl)benzamide
CID 30540723
N-ethyl-2-methoxy-4,5-dimethyl-N-phenylbenzenesulfonamide
CID 66485774
N-(4-aminophenyl)-N-ethyl-2,5-dimethylbenzenesulfonamide
CID 63234087
3-[ethyl(phenyl)sulfamoyl]-4-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]benzamide
CID 24504087
N-ethyl-2-methyl-N-(3-methylphenyl)-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 22695184
N-(3-amino-4-methylphenyl)-N-ethyl-2-methylbenzenesulfonamide
CID 39433103

Frequently Asked Questions

What is the IUPAC name of 5-[(4R,7S)-1,3-dihydroxy-4,5,6,7-tetrahydro-4,7-epoxyisoindol-2-yl]-N-ethyl-2-methyl-N-phenylbenzenesulfonamide?
The IUPAC name of 5-[(4R,7S)-1,3-dihydroxy-4,5,6,7-tetrahydro-4,7-epoxyisoindol-2-yl]-N-ethyl-2-methyl-N-phenylbenzenesulfonamide (CID 91514645) is 5-[(4R,7S)-1,3-dihydroxy-4,5,6,7-tetrahydro-4,7-epoxyisoindol-2-yl]-N-ethyl-2-methyl-N-phenylbenzenesulfonamide.
What is the SMILES notation for 5-[(4R,7S)-1,3-dihydroxy-4,5,6,7-tetrahydro-4,7-epoxyisoindol-2-yl]-N-ethyl-2-methyl-N-phenylbenzenesulfonamide?
The canonical SMILES for 5-[(4R,7S)-1,3-dihydroxy-4,5,6,7-tetrahydro-4,7-epoxyisoindol-2-yl]-N-ethyl-2-methyl-N-phenylbenzenesulfonamide is CCN(c1ccccc1)S(=O)(=O)c1cc(-n2c(O)c3c(c2O)[C@H]2CC[C@@H]3O2)ccc1C.
What is the InChIKey of 5-[(4R,7S)-1,3-dihydroxy-4,5,6,7-tetrahydro-4,7-epoxyisoindol-2-yl]-N-ethyl-2-methyl-N-phenylbenzenesulfonamide?
The InChIKey is NQVRAFSHZMHYMI-HDICACEKSA-N. The full InChI is InChI=1S/C23H24N2O5S/c1-3-24(15-7-5-4-6-8-15)31(28,29)19-13-16(10-9-14(19)2)25-22(26)20-17-11-12-18(30-17)21(20)23(25)27/h4-10,13,17-18,26-27H,3,11-12H2,1-2H3/t17-,18+.
What are the key properties of 5-[(4R,7S)-1,3-dihydroxy-4,5,6,7-tetrahydro-4,7-epoxyisoindol-2-yl]-N-ethyl-2-methyl-N-phenylbenzenesulfonamide?
5-[(4R,7S)-1,3-dihydroxy-4,5,6,7-tetrahydro-4,7-epoxyisoindol-2-yl]-N-ethyl-2-methyl-N-phenylbenzenesulfonamide has a molecular weight of 440.52 g/mol, XLogP of 4.32, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4R,7S)-1,3-dihydroxy-4,5,6,7-tetrahydro-4,7-epoxyisoindol-2-yl]-N-ethyl-2-methyl-N-phenylbenzenesulfonamide is sourced from PubChem (CID 91514645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).