N-(4,6-dimethylpyrimidin-2-yl)-4-[[7-[8-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]methylidene]-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-2-oxo-4-propan-2-ylnaphthalen-1-ylidene]methylamino]benzenesulfonamide

C54H54N8O10S2 — CID 6801577

About N-(4,6-dimethylpyrimidin-2-yl)-4-[[7-[8-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]methylidene]-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-2-oxo-4-propan-2-ylnaphthalen-1-ylidene]methylamino]benzenesulfonamide

N-(4,6-dimethylpyrimidin-2-yl)-4-[[7-[8-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]methylidene]-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-2-oxo-4-propan-2-ylnaphthalen-1-ylidene]methylamino]benzenesulfonamide (PubChem CID 6801577) has the molecular formula C54H54N8O10S2 and a molecular weight of 1039.21 g/mol. Its IUPAC name is N-(4,6-dimethylpyrimidin-2-yl)-4-[[7-[8-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]methylidene]-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-2-oxo-4-propan-2-ylnaphthalen-1-ylidene]methylamino]benzenesulfonamide.

Molecular Properties

• Compound Name: N-(4,6-dimethylpyrimidin-2-yl)-4-[[7-[8-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]methylidene]-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-2-oxo-4-propan-2-ylnaphthalen-1-ylidene]methylamino]benzenesulfonamide
• PubChem CID: 6801577
• Molecular Formula: C54H54N8O10S2
• Molecular Weight: 1039.21 g/mol
• Exact Mass: 1038.34
• IUPAC Name: N-(4,6-dimethylpyrimidin-2-yl)-4-[[7-[8-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]methylidene]-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-2-oxo-4-propan-2-ylnaphthalen-1-ylidene]methylamino]benzenesulfonamide
• SMILES: Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC=C3C(=O)C(O)=C(C(C)C)c4cc(C)c(-c5c(C)cc6c(c5O)C(=CNc5ccc(S(=O)(=O)Nc7nc(C)cc(C)n7)cc5)C(=O)C(O)=C6C(C)C)c(O)c43)cc2)n1
• InChI: InChI=1S/C54H54N8O10S2/c1-25(2)41-37-19-27(5)43(49(65)45(37)39(47(63)51(41)67)23-55-33-11-15-35(16-12-33)73(69,70)61-53-57-29(7)21-30(8)58-53)44-28(6)20-38-42(26(3)4)52(68)48(64)40(46(38)50(44)66)24-56-34-13-17-36(18-14-34)74(71,72)62-54-59-31(9)22-32(10)60-54/h11-26,55-56,65-68H,1-10H3,(H,57,58,61)(H,59,60,62)
• InChIKey: ONTAXDQNWUZEDV-UHFFFAOYSA-N
• XLogP: 9.72
• TPSA: 283.02 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1039.21
LogP ≤ 5	9.72
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4,6-dimethylpyrimidin-2-yl)-4-[[7-[8-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]methylidene]-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-2-oxo-4-propan-2-ylnaphthalen-1-ylidene]methylamino]benzenesulfonamide?

The IUPAC name of N-(4,6-dimethylpyrimidin-2-yl)-4-[[7-[8-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]methylidene]-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-2-oxo-4-propan-2-ylnaphthalen-1-ylidene]methylamino]benzenesulfonamide (CID 6801577) is N-(4,6-dimethylpyrimidin-2-yl)-4-[[7-[8-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]methylidene]-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-2-oxo-4-propan-2-ylnaphthalen-1-ylidene]methylamino]benzenesulfonamide.

What is the SMILES notation for N-(4,6-dimethylpyrimidin-2-yl)-4-[[7-[8-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]methylidene]-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-2-oxo-4-propan-2-ylnaphthalen-1-ylidene]methylamino]benzenesulfonamide?

The canonical SMILES for N-(4,6-dimethylpyrimidin-2-yl)-4-[[7-[8-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]methylidene]-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-2-oxo-4-propan-2-ylnaphthalen-1-ylidene]methylamino]benzenesulfonamide is Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC=C3C(=O)C(O)=C(C(C)C)c4cc(C)c(-c5c(C)cc6c(c5O)C(=CNc5ccc(S(=O)(=O)Nc7nc(C)cc(C)n7)cc5)C(=O)C(O)=C6C(C)C)c(O)c43)cc2)n1.

What is the InChIKey of N-(4,6-dimethylpyrimidin-2-yl)-4-[[7-[8-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]methylidene]-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-2-oxo-4-propan-2-ylnaphthalen-1-ylidene]methylamino]benzenesulfonamide?

The InChIKey is ONTAXDQNWUZEDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H54N8O10S2/c1-25(2)41-37-19-27(5)43(49(65)45(37)39(47(63)51(41)67)23-55-33-11-15-35(16-12-33)73(69,70)61-53-57-29(7)21-30(8)58-53)44-28(6)20-38-42(26(3)4)52(68)48(64)40(46(38)50(44)66)24-56-34-13-17-36(18-14-34)74(71,72)62-54-59-31(9)22-32(10)60-54/h11-26,55-56,65-68H,1-10H3,(H,57,58,61)(H,59,60,62).

What are the key properties of N-(4,6-dimethylpyrimidin-2-yl)-4-[[7-[8-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]methylidene]-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-2-oxo-4-propan-2-ylnaphthalen-1-ylidene]methylamino]benzenesulfonamide?

N-(4,6-dimethylpyrimidin-2-yl)-4-[[7-[8-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]methylidene]-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-2-oxo-4-propan-2-ylnaphthalen-1-ylidene]methylamino]benzenesulfonamide has a molecular weight of 1039.21 g/mol, XLogP of 9.72, 13 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4,6-dimethylpyrimidin-2-yl)-4-[[7-[8-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]methylidene]-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-2-oxo-4-propan-2-ylnaphthalen-1-ylidene]methylamino]benzenesulfonamide is sourced from PubChem (CID 6801577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).