4-[[4-hydroxy-6-[[8-hydroxy-3,6-dimethyl-7-[(1-methylnaphthalen-2-yl)diazenyl]naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]-N-(3-morpholin-4-ylpropyl)benzenesulfonamide

C39H41N9O5S — CID 135733716

IUPAC4-[[4-hydroxy-6-[[8-hydroxy-3,6-dimethyl-7-[(1-methylnaphthalen-2-yl)diazenyl]naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]-N-(3-morpholin-4-ylpropyl)benzenesulfonamide
SMILESCc1cc(Nc2nc(O)nc(Nc3ccc(S(=O)(=O)NCCCN4CCOCC4)cc3)n2)c2c(O)c(/N=N/c3ccc4ccccc4c3C)c(C)cc2c1
InChIInChI=1S/C39H41N9O5S/c1-24-21-28-23-25(2)35(47-46-32-14-9-27-7-4-5-8-31(27)26(32)3)36(49)34(28)33(22-24)42-38-43-37(44-39(50)45-38)41-29-10-12-30(13-11-29)54(51,52)40-15-6-16-48-17-19-53-20-18-48/h4-5,7-14,21-23,40,49H,6,15-20H2,1-3H3,(H3,41,42,43,44,45,50)/b47-46+
InChIKeySVJMUMQVZFHCNH-CPHIHMHPSA-N
MW747.88 g/mol
LogP7.42
Rot. Bonds12

About 4-[[4-hydroxy-6-[[8-hydroxy-3,6-dimethyl-7-[(1-methylnaphthalen-2-yl)diazenyl]naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]-N-(3-morpholin-4-ylpropyl)benzenesulfonamide

4-[[4-hydroxy-6-[[8-hydroxy-3,6-dimethyl-7-[(1-methylnaphthalen-2-yl)diazenyl]naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]-N-(3-morpholin-4-ylpropyl)benzenesulfonamide (PubChem CID 135733716) has the molecular formula C39H41N9O5S and a molecular weight of 747.88 g/mol. Its IUPAC name is 4-[[4-hydroxy-6-[[8-hydroxy-3,6-dimethyl-7-[(1-methylnaphthalen-2-yl)diazenyl]naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]-N-(3-morpholin-4-ylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[4-hydroxy-6-[[8-hydroxy-3,6-dimethyl-7-[(1-methylnaphthalen-2-yl)diazenyl]naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]-N-(3-morpholin-4-ylpropyl)benzenesulfonamide
PubChem CID135733716
Molecular FormulaC39H41N9O5S
Molecular Weight747.88 g/mol
Exact Mass747.30
IUPAC Name4-[[4-hydroxy-6-[[8-hydroxy-3,6-dimethyl-7-[(1-methylnaphthalen-2-yl)diazenyl]naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]-N-(3-morpholin-4-ylpropyl)benzenesulfonamide
SMILESCc1cc(Nc2nc(O)nc(Nc3ccc(S(=O)(=O)NCCCN4CCOCC4)cc3)n2)c2c(O)c(/N=N/c3ccc4ccccc4c3C)c(C)cc2c1
InChIInChI=1S/C39H41N9O5S/c1-24-21-28-23-25(2)35(47-46-32-14-9-27-7-4-5-8-31(27)26(32)3)36(49)34(28)33(22-24)42-38-43-37(44-39(50)45-38)41-29-10-12-30(13-11-29)54(51,52)40-15-6-16-48-17-19-53-20-18-48/h4-5,7-14,21-23,40,49H,6,15-20H2,1-3H3,(H3,41,42,43,44,45,50)/b47-46+
InChIKeySVJMUMQVZFHCNH-CPHIHMHPSA-N
XLogP7.42
TPSA186.55 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500747.88
LogP ≤ 57.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze 4-[[4-hydroxy-6-[[8-hydroxy-3,6-dimethyl-7-[(1-methylnaphthalen-2-yl)diazenyl]naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]-N-(3-morpholin-4-ylpropyl)benzenesulfonamide with MolForge

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Related Compounds

1-hydroxy-N-(3-morpholin-4-ylpropyl)naphthalene-2-sulfonamide
CID 70180257
8-[[4-[4-[[4-[[8-hydroxy-3,6-dimethyl-7-[(2-methylphenyl)diazenyl]naphthalen-1-yl]amino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-3-methylanilino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-3,6-dimethyl-2-[(2-methylphenyl)diazenyl]naphthalen-1-ol
CID 20681735
5-[[8-[[4-(butylamino)-6-[4-[[4-(butylamino)-6-[[7-[(3,5-dicarboxyphenyl)diazenyl]-8-hydroxy-6-methyl-3-sulfonaphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-3-methyl-6-sulfonaphthalen-2-yl]diazenyl]benzene-1,3-dicarboxylic acid
CID 54188765
4-hydroxy-N-(3-morpholin-4-ylpropyl)benzenesulfonamide
CID 43348296
N-[4-(3-morpholin-4-ylpropylsulfamoyl)phenyl]pyridine-2-carboxamide
CID 9469996
5-[[4-(ethylamino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(1-sulfonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonic acid
CID 135787835
5-[[4-chloro-6-[4-[[4-chloro-6-[(8-hydroxy-7-phenyldiazenyl-3-sulfonaphthalen-1-yl)amino]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-methylphenyl)diazenyl]naphthalene-2-sulfonic acid
CID 136928837
4-[[4-[bis(2-hydroxyethyl)amino]-6-methyl-1,3,5-triazin-2-yl]amino]-5-hydroxy-7-methyl-6-[(4-methyl-2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 135708106
5-hydroxy-4-[(4-morpholin-4-yl-6-oxo-1H-1,3,5-triazin-2-yl)amino]-6-[(1-sulfonaphthalen-2-yl)diazenyl]-7-(trihydroxy-λ4-sulfanyl)naphthalene-2-sulfonic acid
CID 135997814
N-(2-morpholin-4-ylethyl)naphthalene-2-sulfonamide chloride
CID 45109707
CID 137239117
CID 137239117
4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(3-morpholin-4-ylpropyl)benzamide
CID 71708502

Frequently Asked Questions

What is the IUPAC name of 4-[[4-hydroxy-6-[[8-hydroxy-3,6-dimethyl-7-[(1-methylnaphthalen-2-yl)diazenyl]naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]-N-(3-morpholin-4-ylpropyl)benzenesulfonamide?
The IUPAC name of 4-[[4-hydroxy-6-[[8-hydroxy-3,6-dimethyl-7-[(1-methylnaphthalen-2-yl)diazenyl]naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]-N-(3-morpholin-4-ylpropyl)benzenesulfonamide (CID 135733716) is 4-[[4-hydroxy-6-[[8-hydroxy-3,6-dimethyl-7-[(1-methylnaphthalen-2-yl)diazenyl]naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]-N-(3-morpholin-4-ylpropyl)benzenesulfonamide.
What is the SMILES notation for 4-[[4-hydroxy-6-[[8-hydroxy-3,6-dimethyl-7-[(1-methylnaphthalen-2-yl)diazenyl]naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]-N-(3-morpholin-4-ylpropyl)benzenesulfonamide?
The canonical SMILES for 4-[[4-hydroxy-6-[[8-hydroxy-3,6-dimethyl-7-[(1-methylnaphthalen-2-yl)diazenyl]naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]-N-(3-morpholin-4-ylpropyl)benzenesulfonamide is Cc1cc(Nc2nc(O)nc(Nc3ccc(S(=O)(=O)NCCCN4CCOCC4)cc3)n2)c2c(O)c(/N=N/c3ccc4ccccc4c3C)c(C)cc2c1.
What is the InChIKey of 4-[[4-hydroxy-6-[[8-hydroxy-3,6-dimethyl-7-[(1-methylnaphthalen-2-yl)diazenyl]naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]-N-(3-morpholin-4-ylpropyl)benzenesulfonamide?
The InChIKey is SVJMUMQVZFHCNH-CPHIHMHPSA-N. The full InChI is InChI=1S/C39H41N9O5S/c1-24-21-28-23-25(2)35(47-46-32-14-9-27-7-4-5-8-31(27)26(32)3)36(49)34(28)33(22-24)42-38-43-37(44-39(50)45-38)41-29-10-12-30(13-11-29)54(51,52)40-15-6-16-48-17-19-53-20-18-48/h4-5,7-14,21-23,40,49H,6,15-20H2,1-3H3,(H3,41,42,43,44,45,50)/b47-46+.
What are the key properties of 4-[[4-hydroxy-6-[[8-hydroxy-3,6-dimethyl-7-[(1-methylnaphthalen-2-yl)diazenyl]naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]-N-(3-morpholin-4-ylpropyl)benzenesulfonamide?
4-[[4-hydroxy-6-[[8-hydroxy-3,6-dimethyl-7-[(1-methylnaphthalen-2-yl)diazenyl]naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]-N-(3-morpholin-4-ylpropyl)benzenesulfonamide has a molecular weight of 747.88 g/mol, XLogP of 7.42, 12 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-hydroxy-6-[[8-hydroxy-3,6-dimethyl-7-[(1-methylnaphthalen-2-yl)diazenyl]naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]-N-(3-morpholin-4-ylpropyl)benzenesulfonamide is sourced from PubChem (CID 135733716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).