N-[2,6-dihydroxy-3-[[4-(methylsulfamoylmethyl)phenyl]diazenyl]-1H-indol-5-yl]-2-[[4-[(2-hydroxy-5,6-dimethyl-1H-indol-3-yl)diazenyl]phenyl]sulfonylamino]acetamide

C34H33N9O8S2 — CID 136630319

IUPACN-[2,6-dihydroxy-3-[[4-(methylsulfamoylmethyl)phenyl]diazenyl]-1H-indol-5-yl]-2-[[4-[(2-hydroxy-5,6-dimethyl-1H-indol-3-yl)diazenyl]phenyl]sulfonylamino]acetamide
SMILESCNS(=O)(=O)Cc1ccc(/N=N/c2c(O)[nH]c3cc(O)c(NC(=O)CNS(=O)(=O)c4ccc(/N=N/c5c(O)[nH]c6cc(C)c(C)cc56)cc4)cc23)cc1
InChIInChI=1S/C34H33N9O8S2/c1-18-12-24-26(13-19(18)2)38-33(46)31(24)42-41-22-8-10-23(11-9-22)53(50,51)36-16-30(45)37-28-14-25-27(15-29(28)44)39-34(47)32(25)43-40-21-6-4-20(5-7-21)17-52(48,49)35-3/h4-15,35-36,38-39,44,46-47H,16-17H2,1-3H3,(H,37,45)/b42-41+,43-40+
InChIKeyZBRRCQUXEPVIOR-AGVOIURKSA-N
MW759.83 g/mol
LogP6.18
Rot. Bonds12

About N-[2,6-dihydroxy-3-[[4-(methylsulfamoylmethyl)phenyl]diazenyl]-1H-indol-5-yl]-2-[[4-[(2-hydroxy-5,6-dimethyl-1H-indol-3-yl)diazenyl]phenyl]sulfonylamino]acetamide

N-[2,6-dihydroxy-3-[[4-(methylsulfamoylmethyl)phenyl]diazenyl]-1H-indol-5-yl]-2-[[4-[(2-hydroxy-5,6-dimethyl-1H-indol-3-yl)diazenyl]phenyl]sulfonylamino]acetamide (PubChem CID 136630319) has the molecular formula C34H33N9O8S2 and a molecular weight of 759.83 g/mol. Its IUPAC name is N-[2,6-dihydroxy-3-[[4-(methylsulfamoylmethyl)phenyl]diazenyl]-1H-indol-5-yl]-2-[[4-[(2-hydroxy-5,6-dimethyl-1H-indol-3-yl)diazenyl]phenyl]sulfonylamino]acetamide.

Molecular Properties

Compound NameN-[2,6-dihydroxy-3-[[4-(methylsulfamoylmethyl)phenyl]diazenyl]-1H-indol-5-yl]-2-[[4-[(2-hydroxy-5,6-dimethyl-1H-indol-3-yl)diazenyl]phenyl]sulfonylamino]acetamide
PubChem CID136630319
Molecular FormulaC34H33N9O8S2
Molecular Weight759.83 g/mol
Exact Mass759.19
IUPAC NameN-[2,6-dihydroxy-3-[[4-(methylsulfamoylmethyl)phenyl]diazenyl]-1H-indol-5-yl]-2-[[4-[(2-hydroxy-5,6-dimethyl-1H-indol-3-yl)diazenyl]phenyl]sulfonylamino]acetamide
SMILESCNS(=O)(=O)Cc1ccc(/N=N/c2c(O)[nH]c3cc(O)c(NC(=O)CNS(=O)(=O)c4ccc(/N=N/c5c(O)[nH]c6cc(C)c(C)cc56)cc4)cc23)cc1
InChIInChI=1S/C34H33N9O8S2/c1-18-12-24-26(13-19(18)2)38-33(46)31(24)42-41-22-8-10-23(11-9-22)53(50,51)36-16-30(45)37-28-14-25-27(15-29(28)44)39-34(47)32(25)43-40-21-6-4-20(5-7-21)17-52(48,49)35-3/h4-15,35-36,38-39,44,46-47H,16-17H2,1-3H3,(H,37,45)/b42-41+,43-40+
InChIKeyZBRRCQUXEPVIOR-AGVOIURKSA-N
XLogP6.18
TPSA263.15 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500759.83
LogP ≤ 56.18
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2,6-dihydroxy-3-[[4-(methylsulfamoylmethyl)phenyl]diazenyl]-1H-indol-5-yl]-2-[[4-[(2-hydroxy-5,6-dimethyl-1H-indol-3-yl)diazenyl]phenyl]sulfonylamino]acetamide?
The IUPAC name of N-[2,6-dihydroxy-3-[[4-(methylsulfamoylmethyl)phenyl]diazenyl]-1H-indol-5-yl]-2-[[4-[(2-hydroxy-5,6-dimethyl-1H-indol-3-yl)diazenyl]phenyl]sulfonylamino]acetamide (CID 136630319) is N-[2,6-dihydroxy-3-[[4-(methylsulfamoylmethyl)phenyl]diazenyl]-1H-indol-5-yl]-2-[[4-[(2-hydroxy-5,6-dimethyl-1H-indol-3-yl)diazenyl]phenyl]sulfonylamino]acetamide.
What is the SMILES notation for N-[2,6-dihydroxy-3-[[4-(methylsulfamoylmethyl)phenyl]diazenyl]-1H-indol-5-yl]-2-[[4-[(2-hydroxy-5,6-dimethyl-1H-indol-3-yl)diazenyl]phenyl]sulfonylamino]acetamide?
The canonical SMILES for N-[2,6-dihydroxy-3-[[4-(methylsulfamoylmethyl)phenyl]diazenyl]-1H-indol-5-yl]-2-[[4-[(2-hydroxy-5,6-dimethyl-1H-indol-3-yl)diazenyl]phenyl]sulfonylamino]acetamide is CNS(=O)(=O)Cc1ccc(/N=N/c2c(O)[nH]c3cc(O)c(NC(=O)CNS(=O)(=O)c4ccc(/N=N/c5c(O)[nH]c6cc(C)c(C)cc56)cc4)cc23)cc1.
What is the InChIKey of N-[2,6-dihydroxy-3-[[4-(methylsulfamoylmethyl)phenyl]diazenyl]-1H-indol-5-yl]-2-[[4-[(2-hydroxy-5,6-dimethyl-1H-indol-3-yl)diazenyl]phenyl]sulfonylamino]acetamide?
The InChIKey is ZBRRCQUXEPVIOR-AGVOIURKSA-N. The full InChI is InChI=1S/C34H33N9O8S2/c1-18-12-24-26(13-19(18)2)38-33(46)31(24)42-41-22-8-10-23(11-9-22)53(50,51)36-16-30(45)37-28-14-25-27(15-29(28)44)39-34(47)32(25)43-40-21-6-4-20(5-7-21)17-52(48,49)35-3/h4-15,35-36,38-39,44,46-47H,16-17H2,1-3H3,(H,37,45)/b42-41+,43-40+.
What are the key properties of N-[2,6-dihydroxy-3-[[4-(methylsulfamoylmethyl)phenyl]diazenyl]-1H-indol-5-yl]-2-[[4-[(2-hydroxy-5,6-dimethyl-1H-indol-3-yl)diazenyl]phenyl]sulfonylamino]acetamide?
N-[2,6-dihydroxy-3-[[4-(methylsulfamoylmethyl)phenyl]diazenyl]-1H-indol-5-yl]-2-[[4-[(2-hydroxy-5,6-dimethyl-1H-indol-3-yl)diazenyl]phenyl]sulfonylamino]acetamide has a molecular weight of 759.83 g/mol, XLogP of 6.18, 12 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,6-dihydroxy-3-[[4-(methylsulfamoylmethyl)phenyl]diazenyl]-1H-indol-5-yl]-2-[[4-[(2-hydroxy-5,6-dimethyl-1H-indol-3-yl)diazenyl]phenyl]sulfonylamino]acetamide is sourced from PubChem (CID 136630319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).