N-[(2-benzyl-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl)methyl]-4-nitrobenzenesulfonamide

C22H19N3O7S — CID 4253682

IUPACN-[(2-benzyl-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl)methyl]-4-nitrobenzenesulfonamide
SMILESO=C1C2C3C=CC(CNS(=O)(=O)c4ccc([N+](=O)[O-])cc4)(O3)C2C(=O)N1Cc1ccccc1
InChIInChI=1S/C22H19N3O7S/c26-20-18-17-10-11-22(32-17,19(18)21(27)24(20)12-14-4-2-1-3-5-14)13-23-33(30,31)16-8-6-15(7-9-16)25(28)29/h1-11,17-19,23H,12-13H2
InChIKeyGQXMOYMENDCZKV-UHFFFAOYSA-N
MW469.48 g/mol
LogP1.38
Rot. Bonds7

About N-[(2-benzyl-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl)methyl]-4-nitrobenzenesulfonamide

N-[(2-benzyl-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl)methyl]-4-nitrobenzenesulfonamide (PubChem CID 4253682) has the molecular formula C22H19N3O7S and a molecular weight of 469.48 g/mol. Its IUPAC name is N-[(2-benzyl-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl)methyl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(2-benzyl-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl)methyl]-4-nitrobenzenesulfonamide
PubChem CID4253682
Molecular FormulaC22H19N3O7S
Molecular Weight469.48 g/mol
Exact Mass469.09
IUPAC NameN-[(2-benzyl-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl)methyl]-4-nitrobenzenesulfonamide
SMILESO=C1C2C3C=CC(CNS(=O)(=O)c4ccc([N+](=O)[O-])cc4)(O3)C2C(=O)N1Cc1ccccc1
InChIInChI=1S/C22H19N3O7S/c26-20-18-17-10-11-22(32-17,19(18)21(27)24(20)12-14-4-2-1-3-5-14)13-23-33(30,31)16-8-6-15(7-9-16)25(28)29/h1-11,17-19,23H,12-13H2
InChIKeyGQXMOYMENDCZKV-UHFFFAOYSA-N
XLogP1.38
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.48
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3aR,4S,7S,7aS)-2-benzyl-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 98197852
tert-butyl N-[[(3aS,4S,7R,7aS)-2-benzyl-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]carbamate
CID 6962812
tert-butyl N-[[(3aR,4S,7R,7aR)-2-benzyl-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]carbamate
CID 124720173
(3aS,4R,7R,7aS)-7-[[(5-nitro-2-pyridinyl)amino]methyl]-2-phenyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 100898450
(3aS,4R,7R,7aS)-7-(hydroxymethyl)-2-(4-nitrophenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 98197854
N-[[(3aS,4S,7R,7aR)-2-benzyl-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-2-(2,4-dichlorophenoxy)acetamide
CID 99734293
4-[(2-benzyl-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl)methoxycarbonylamino]butanoic acid
CID 155793776
(3aR,4S,7S,7aR)-2-(2-chloro-5-nitrophenyl)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 18555493
N-[[(3aS,4R,7S,7aR)-2-(4-nitrophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-2,4-dichlorobenzamide
CID 99734309
4-nitro-N-(2-phenylethyl)benzenesulfonamide
CID 682201
N-[[(3aS,4S,7R,7aS)-2-(4-nitrophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-2-(2,4-dichlorophenoxy)acetamide
CID 92905606
(3aR,4R,7S,7aR)-2-benzyl-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 124910195

Frequently Asked Questions

What is the IUPAC name of N-[(2-benzyl-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl)methyl]-4-nitrobenzenesulfonamide?
The IUPAC name of N-[(2-benzyl-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl)methyl]-4-nitrobenzenesulfonamide (CID 4253682) is N-[(2-benzyl-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl)methyl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(2-benzyl-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl)methyl]-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[(2-benzyl-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl)methyl]-4-nitrobenzenesulfonamide is O=C1C2C3C=CC(CNS(=O)(=O)c4ccc([N+](=O)[O-])cc4)(O3)C2C(=O)N1Cc1ccccc1.
What is the InChIKey of N-[(2-benzyl-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl)methyl]-4-nitrobenzenesulfonamide?
The InChIKey is GQXMOYMENDCZKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O7S/c26-20-18-17-10-11-22(32-17,19(18)21(27)24(20)12-14-4-2-1-3-5-14)13-23-33(30,31)16-8-6-15(7-9-16)25(28)29/h1-11,17-19,23H,12-13H2.
What are the key properties of N-[(2-benzyl-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl)methyl]-4-nitrobenzenesulfonamide?
N-[(2-benzyl-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl)methyl]-4-nitrobenzenesulfonamide has a molecular weight of 469.48 g/mol, XLogP of 1.38, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-benzyl-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl)methyl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 4253682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).