3-[[[2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]carbamoyl]-N-benzylbenzenesulfonamide

C24H24N4O6S — CID 51510456

IUPAC3-[[[2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]carbamoyl]-N-benzylbenzenesulfonamide
SMILESO=C(CN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)NNC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1
InChIInChI=1S/C24H24N4O6S/c29-21(15-28-23(31)19-11-4-5-12-20(19)24(28)32)26-27-22(30)17-9-6-10-18(13-17)35(33,34)25-14-16-7-2-1-3-8-16/h1-10,13,19-20,25H,11-12,14-15H2,(H,26,29)(H,27,30)/t19-,20-/m1/s1
InChIKeyQMILUXZCBNHKBI-WOJBJXKFSA-N
MW496.55 g/mol
LogP0.88
Rot. Bonds7

About 3-[[[2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]carbamoyl]-N-benzylbenzenesulfonamide

3-[[[2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]carbamoyl]-N-benzylbenzenesulfonamide (PubChem CID 51510456) has the molecular formula C24H24N4O6S and a molecular weight of 496.55 g/mol. Its IUPAC name is 3-[[[2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]carbamoyl]-N-benzylbenzenesulfonamide.

Molecular Properties

Compound Name3-[[[2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]carbamoyl]-N-benzylbenzenesulfonamide
PubChem CID51510456
Molecular FormulaC24H24N4O6S
Molecular Weight496.55 g/mol
Exact Mass496.14
IUPAC Name3-[[[2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]carbamoyl]-N-benzylbenzenesulfonamide
SMILESO=C(CN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)NNC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1
InChIInChI=1S/C24H24N4O6S/c29-21(15-28-23(31)19-11-4-5-12-20(19)24(28)32)26-27-22(30)17-9-6-10-18(13-17)35(33,34)25-14-16-7-2-1-3-8-16/h1-10,13,19-20,25H,11-12,14-15H2,(H,26,29)(H,27,30)/t19-,20-/m1/s1
InChIKeyQMILUXZCBNHKBI-WOJBJXKFSA-N
XLogP0.88
TPSA141.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.55
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[[[2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]carbamoyl]-N-benzylbenzenesulfonamide with MolForge

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Related Compounds

N-benzyl-3-[[[2-(2-oxopyrimidin-1-yl)acetyl]amino]carbamoyl]benzenesulfonamide
CID 39901705
N-benzyl-3-[[(2-naphthalen-2-ylacetyl)amino]carbamoyl]benzenesulfonamide
CID 27690215
N-benzyl-3-(hydrazinecarbonyl)benzenesulfonamide
CID 2442245
3-(benzylsulfamoyl)-N-cyclopropylbenzamide
CID 9165600
N-[2-[2-[3-(benzylsulfamoyl)benzoyl]hydrazinyl]-2-oxoethyl]-4-fluorobenzamide
CID 27690298
N-benzyl-3-[[[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]amino]carbamoyl]benzenesulfonamide
CID 4790967
N-[3-[2-[3-(benzylsulfamoyl)benzoyl]hydrazinyl]-3-oxopropyl]furan-2-carboxamide
CID 26826496
N-benzyl-3-[[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]carbamoyl]benzenesulfonamide
CID 26247665
N-benzyl-3-[[(3-methoxy-4-methylbenzoyl)amino]carbamoyl]benzenesulfonamide
CID 26587155
N-benzyl-3-[[(3-phenyl-1H-pyrazole-5-carbonyl)amino]carbamoyl]benzenesulfonamide
CID 24502761
2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-phenylmethoxyacetamide
CID 92825814
3-(benzylsulfamoyl)-N-(4-methylpiperazin-4-ium-1-yl)benzamide
CID 7414536

Frequently Asked Questions

What is the IUPAC name of 3-[[[2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]carbamoyl]-N-benzylbenzenesulfonamide?
The IUPAC name of 3-[[[2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]carbamoyl]-N-benzylbenzenesulfonamide (CID 51510456) is 3-[[[2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]carbamoyl]-N-benzylbenzenesulfonamide.
What is the SMILES notation for 3-[[[2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]carbamoyl]-N-benzylbenzenesulfonamide?
The canonical SMILES for 3-[[[2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]carbamoyl]-N-benzylbenzenesulfonamide is O=C(CN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)NNC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1.
What is the InChIKey of 3-[[[2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]carbamoyl]-N-benzylbenzenesulfonamide?
The InChIKey is QMILUXZCBNHKBI-WOJBJXKFSA-N. The full InChI is InChI=1S/C24H24N4O6S/c29-21(15-28-23(31)19-11-4-5-12-20(19)24(28)32)26-27-22(30)17-9-6-10-18(13-17)35(33,34)25-14-16-7-2-1-3-8-16/h1-10,13,19-20,25H,11-12,14-15H2,(H,26,29)(H,27,30)/t19-,20-/m1/s1.
What are the key properties of 3-[[[2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]carbamoyl]-N-benzylbenzenesulfonamide?
3-[[[2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]carbamoyl]-N-benzylbenzenesulfonamide has a molecular weight of 496.55 g/mol, XLogP of 0.88, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]carbamoyl]-N-benzylbenzenesulfonamide is sourced from PubChem (CID 51510456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).