N-[(Z)-1-[(2S,4S)-2,4,5,12-tetrahydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylideneamino]benzenesulfonamide

C27H24N2O9S — CID 101432074

About N-[(Z)-1-[(2S,4S)-2,4,5,12-tetrahydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylideneamino]benzenesulfonamide

N-[(Z)-1-[(2S,4S)-2,4,5,12-tetrahydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylideneamino]benzenesulfonamide (PubChem CID 101432074) has the molecular formula C27H24N2O9S and a molecular weight of 552.56 g/mol. Its IUPAC name is N-[(Z)-1-[(2S,4S)-2,4,5,12-tetrahydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylideneamino]benzenesulfonamide.

Molecular Properties

• Compound Name: N-[(Z)-1-[(2S,4S)-2,4,5,12-tetrahydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylideneamino]benzenesulfonamide
• PubChem CID: 101432074
• Molecular Formula: C27H24N2O9S
• Molecular Weight: 552.56 g/mol
• Exact Mass: 552.12
• IUPAC Name: N-[(Z)-1-[(2S,4S)-2,4,5,12-tetrahydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylideneamino]benzenesulfonamide
• SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N\NS(=O)(=O)c1ccccc1)C[C@@H]3O
• InChI: InChI=1S/C27H24N2O9S/c1-13(28-29-39(36,37)14-7-4-3-5-8-14)27(35)11-16-19(17(30)12-27)25(33)22-21(24(16)32)23(31)15-9-6-10-18(38-2)20(15)26(22)34/h3-10,17,29-30,32-33,35H,11-12H2,1-2H3/b28-13-/t17-,27-/m0/s1
• InChIKey: WUHCZUSGJMIZBF-ADOQYPKPSA-N
• XLogP: 1.95
• TPSA: 182.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.56
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'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 N-[(Z)-1-[(2S,4S)-2,4,5,12-tetrahydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylideneamino]benzenesulfonamide?

The IUPAC name of N-[(Z)-1-[(2S,4S)-2,4,5,12-tetrahydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylideneamino]benzenesulfonamide (CID 101432074) is N-[(Z)-1-[(2S,4S)-2,4,5,12-tetrahydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylideneamino]benzenesulfonamide.

What is the SMILES notation for N-[(Z)-1-[(2S,4S)-2,4,5,12-tetrahydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylideneamino]benzenesulfonamide?

The canonical SMILES for N-[(Z)-1-[(2S,4S)-2,4,5,12-tetrahydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylideneamino]benzenesulfonamide is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N\NS(=O)(=O)c1ccccc1)C[C@@H]3O.

What is the InChIKey of N-[(Z)-1-[(2S,4S)-2,4,5,12-tetrahydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylideneamino]benzenesulfonamide?

The InChIKey is WUHCZUSGJMIZBF-ADOQYPKPSA-N. The full InChI is InChI=1S/C27H24N2O9S/c1-13(28-29-39(36,37)14-7-4-3-5-8-14)27(35)11-16-19(17(30)12-27)25(33)22-21(24(16)32)23(31)15-9-6-10-18(38-2)20(15)26(22)34/h3-10,17,29-30,32-33,35H,11-12H2,1-2H3/b28-13-/t17-,27-/m0/s1.

What are the key properties of N-[(Z)-1-[(2S,4S)-2,4,5,12-tetrahydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylideneamino]benzenesulfonamide?

N-[(Z)-1-[(2S,4S)-2,4,5,12-tetrahydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylideneamino]benzenesulfonamide has a molecular weight of 552.56 g/mol, XLogP of 1.95, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-[(2S,4S)-2,4,5,12-tetrahydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylideneamino]benzenesulfonamide is sourced from PubChem (CID 101432074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).