2-[(Z)-[5-[4-(dimethylsulfamoyl)phenyl]-8-methyl-2-oxo-6,7,8,9-tetrahydro-1H-benzo[g]indol-3-ylidene]amino]oxyacetic acid;4-[(3Z)-3-ethoxyimino-8-methyl-2-oxo-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-5-yl]-N,N-dimethylbenzenesulfonamide

C45H51N7O10S2 — CID 172949048

About 2-[(Z)-[5-[4-(dimethylsulfamoyl)phenyl]-8-methyl-2-oxo-6,7,8,9-tetrahydro-1H-benzo[g]indol-3-ylidene]amino]oxyacetic acid;4-[(3Z)-3-ethoxyimino-8-methyl-2-oxo-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-5-yl]-N,N-dimethylbenzenesulfonamide

2-[(Z)-[5-[4-(dimethylsulfamoyl)phenyl]-8-methyl-2-oxo-6,7,8,9-tetrahydro-1H-benzo[g]indol-3-ylidene]amino]oxyacetic acid;4-[(3Z)-3-ethoxyimino-8-methyl-2-oxo-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-5-yl]-N,N-dimethylbenzenesulfonamide (PubChem CID 172949048) has the molecular formula C45H51N7O10S2 and a molecular weight of 914.08 g/mol. Its IUPAC name is 2-[(Z)-[5-[4-(dimethylsulfamoyl)phenyl]-8-methyl-2-oxo-6,7,8,9-tetrahydro-1H-benzo[g]indol-3-ylidene]amino]oxyacetic acid;4-[(3Z)-3-ethoxyimino-8-methyl-2-oxo-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-5-yl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

• Compound Name: 2-[(Z)-[5-[4-(dimethylsulfamoyl)phenyl]-8-methyl-2-oxo-6,7,8,9-tetrahydro-1H-benzo[g]indol-3-ylidene]amino]oxyacetic acid;4-[(3Z)-3-ethoxyimino-8-methyl-2-oxo-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-5-yl]-N,N-dimethylbenzenesulfonamide
• PubChem CID: 172949048
• Molecular Formula: C45H51N7O10S2
• Molecular Weight: 914.08 g/mol
• Exact Mass: 913.31
• IUPAC Name: 2-[(Z)-[5-[4-(dimethylsulfamoyl)phenyl]-8-methyl-2-oxo-6,7,8,9-tetrahydro-1H-benzo[g]indol-3-ylidene]amino]oxyacetic acid;4-[(3Z)-3-ethoxyimino-8-methyl-2-oxo-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-5-yl]-N,N-dimethylbenzenesulfonamide
• SMILES: CC1CCc2c(-c3ccc(S(=O)(=O)N(C)C)cc3)cc3c(c2C1)NC(=O)/C3=N\OCC(=O)O.CCO/N=C1\C(=O)Nc2c1cc(-c1ccc(S(=O)(=O)N(C)C)cc1)c1c2CN(C)CC1
• InChI: InChI=1S/C23H25N3O6S.C22H26N4O4S/c1-13-4-9-16-17(14-5-7-15(8-6-14)33(30,31)26(2)3)11-19-21(18(16)10-13)24-23(29)22(19)25-32-12-20(27)28;1-5-30-24-21-18-12-17(14-6-8-15(9-7-14)31(28,29)25(2)3)16-10-11-26(4)13-19(16)20(18)23-22(21)27/h5-8,11,13H,4,9-10,12H2,1-3H3,(H,27,28)(H,24,25,29);6-9,12H,5,10-11,13H2,1-4H3,(H,23,24,27)
• InChIKey: TWGNXSPEOBNSKG-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 216.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	914.08
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-[5-[4-(dimethylsulfamoyl)phenyl]-8-methyl-2-oxo-6,7,8,9-tetrahydro-1H-benzo[g]indol-3-ylidene]amino]oxyacetic acid;4-[(3Z)-3-ethoxyimino-8-methyl-2-oxo-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-5-yl]-N,N-dimethylbenzenesulfonamide?

The IUPAC name of 2-[(Z)-[5-[4-(dimethylsulfamoyl)phenyl]-8-methyl-2-oxo-6,7,8,9-tetrahydro-1H-benzo[g]indol-3-ylidene]amino]oxyacetic acid;4-[(3Z)-3-ethoxyimino-8-methyl-2-oxo-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-5-yl]-N,N-dimethylbenzenesulfonamide (CID 172949048) is 2-[(Z)-[5-[4-(dimethylsulfamoyl)phenyl]-8-methyl-2-oxo-6,7,8,9-tetrahydro-1H-benzo[g]indol-3-ylidene]amino]oxyacetic acid;4-[(3Z)-3-ethoxyimino-8-methyl-2-oxo-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-5-yl]-N,N-dimethylbenzenesulfonamide.

What is the SMILES notation for 2-[(Z)-[5-[4-(dimethylsulfamoyl)phenyl]-8-methyl-2-oxo-6,7,8,9-tetrahydro-1H-benzo[g]indol-3-ylidene]amino]oxyacetic acid;4-[(3Z)-3-ethoxyimino-8-methyl-2-oxo-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-5-yl]-N,N-dimethylbenzenesulfonamide?

The canonical SMILES for 2-[(Z)-[5-[4-(dimethylsulfamoyl)phenyl]-8-methyl-2-oxo-6,7,8,9-tetrahydro-1H-benzo[g]indol-3-ylidene]amino]oxyacetic acid;4-[(3Z)-3-ethoxyimino-8-methyl-2-oxo-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-5-yl]-N,N-dimethylbenzenesulfonamide is CC1CCc2c(-c3ccc(S(=O)(=O)N(C)C)cc3)cc3c(c2C1)NC(=O)/C3=N\OCC(=O)O.CCO/N=C1\C(=O)Nc2c1cc(-c1ccc(S(=O)(=O)N(C)C)cc1)c1c2CN(C)CC1.

What is the InChIKey of 2-[(Z)-[5-[4-(dimethylsulfamoyl)phenyl]-8-methyl-2-oxo-6,7,8,9-tetrahydro-1H-benzo[g]indol-3-ylidene]amino]oxyacetic acid;4-[(3Z)-3-ethoxyimino-8-methyl-2-oxo-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-5-yl]-N,N-dimethylbenzenesulfonamide?

The InChIKey is TWGNXSPEOBNSKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O6S.C22H26N4O4S/c1-13-4-9-16-17(14-5-7-15(8-6-14)33(30,31)26(2)3)11-19-21(18(16)10-13)24-23(29)22(19)25-32-12-20(27)28;1-5-30-24-21-18-12-17(14-6-8-15(9-7-14)31(28,29)25(2)3)16-10-11-26(4)13-19(16)20(18)23-22(21)27/h5-8,11,13H,4,9-10,12H2,1-3H3,(H,27,28)(H,24,25,29);6-9,12H,5,10-11,13H2,1-4H3,(H,23,24,27).

What are the key properties of 2-[(Z)-[5-[4-(dimethylsulfamoyl)phenyl]-8-methyl-2-oxo-6,7,8,9-tetrahydro-1H-benzo[g]indol-3-ylidene]amino]oxyacetic acid;4-[(3Z)-3-ethoxyimino-8-methyl-2-oxo-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-5-yl]-N,N-dimethylbenzenesulfonamide?

2-[(Z)-[5-[4-(dimethylsulfamoyl)phenyl]-8-methyl-2-oxo-6,7,8,9-tetrahydro-1H-benzo[g]indol-3-ylidene]amino]oxyacetic acid;4-[(3Z)-3-ethoxyimino-8-methyl-2-oxo-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-5-yl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 914.08 g/mol, XLogP of 4.77, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(Z)-[5-[4-(dimethylsulfamoyl)phenyl]-8-methyl-2-oxo-6,7,8,9-tetrahydro-1H-benzo[g]indol-3-ylidene]amino]oxyacetic acid;4-[(3Z)-3-ethoxyimino-8-methyl-2-oxo-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-5-yl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 172949048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).