3-hydroxy-6-[5-[[3-[(7-hydroxy-6-sulfonaphthalen-2-yl)amino]-4-methylphenyl]sulfonylcarbamoylsulfamoyl]-2-methylanilino]naphthalene-2-sulfonic acid

C35H30N4O13S4 — CID 88674179

IUPAC3-hydroxy-6-[5-[[3-[(7-hydroxy-6-sulfonaphthalen-2-yl)amino]-4-methylphenyl]sulfonylcarbamoylsulfamoyl]-2-methylanilino]naphthalene-2-sulfonic acid
SMILESCc1ccc(S(=O)(=O)NC(=O)NS(=O)(=O)c2ccc(C)c(Nc3ccc4cc(S(=O)(=O)O)c(O)cc4c3)c2)cc1Nc1ccc2cc(S(=O)(=O)O)c(O)cc2c1
InChIInChI=1S/C35H30N4O13S4/c1-19-3-9-27(17-29(19)36-25-7-5-21-15-33(55(47,48)49)31(40)13-23(21)11-25)53(43,44)38-35(42)39-54(45,46)28-10-4-20(2)30(18-28)37-26-8-6-22-16-34(56(50,51)52)32(41)14-24(22)12-26/h3-18,36-37,40-41H,1-2H3,(H2,38,39,42)(H,47,48,49)(H,50,51,52)
InChIKeyVZOVCQMJHKGKOS-UHFFFAOYSA-N
MW842.91 g/mol
LogP5.38
Rot. Bonds10

About 3-hydroxy-6-[5-[[3-[(7-hydroxy-6-sulfonaphthalen-2-yl)amino]-4-methylphenyl]sulfonylcarbamoylsulfamoyl]-2-methylanilino]naphthalene-2-sulfonic acid

3-hydroxy-6-[5-[[3-[(7-hydroxy-6-sulfonaphthalen-2-yl)amino]-4-methylphenyl]sulfonylcarbamoylsulfamoyl]-2-methylanilino]naphthalene-2-sulfonic acid (PubChem CID 88674179) has the molecular formula C35H30N4O13S4 and a molecular weight of 842.91 g/mol. Its IUPAC name is 3-hydroxy-6-[5-[[3-[(7-hydroxy-6-sulfonaphthalen-2-yl)amino]-4-methylphenyl]sulfonylcarbamoylsulfamoyl]-2-methylanilino]naphthalene-2-sulfonic acid.

Molecular Properties

Compound Name3-hydroxy-6-[5-[[3-[(7-hydroxy-6-sulfonaphthalen-2-yl)amino]-4-methylphenyl]sulfonylcarbamoylsulfamoyl]-2-methylanilino]naphthalene-2-sulfonic acid
PubChem CID88674179
Molecular FormulaC35H30N4O13S4
Molecular Weight842.91 g/mol
Exact Mass842.07
IUPAC Name3-hydroxy-6-[5-[[3-[(7-hydroxy-6-sulfonaphthalen-2-yl)amino]-4-methylphenyl]sulfonylcarbamoylsulfamoyl]-2-methylanilino]naphthalene-2-sulfonic acid
SMILESCc1ccc(S(=O)(=O)NC(=O)NS(=O)(=O)c2ccc(C)c(Nc3ccc4cc(S(=O)(=O)O)c(O)cc4c3)c2)cc1Nc1ccc2cc(S(=O)(=O)O)c(O)cc2c1
InChIInChI=1S/C35H30N4O13S4/c1-19-3-9-27(17-29(19)36-25-7-5-21-15-33(55(47,48)49)31(40)13-23(21)11-25)53(43,44)38-35(42)39-54(45,46)28-10-4-20(2)30(18-28)37-26-8-6-22-16-34(56(50,51)52)32(41)14-24(22)12-26/h3-18,36-37,40-41H,1-2H3,(H2,38,39,42)(H,47,48,49)(H,50,51,52)
InChIKeyVZOVCQMJHKGKOS-UHFFFAOYSA-N
XLogP5.38
TPSA282.67 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500842.91
LogP ≤ 55.38
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-6-[5-[[3-[(7-hydroxy-6-sulfonaphthalen-2-yl)amino]-4-methylphenyl]sulfonylcarbamoylsulfamoyl]-2-methylanilino]naphthalene-2-sulfonic acid?
The IUPAC name of 3-hydroxy-6-[5-[[3-[(7-hydroxy-6-sulfonaphthalen-2-yl)amino]-4-methylphenyl]sulfonylcarbamoylsulfamoyl]-2-methylanilino]naphthalene-2-sulfonic acid (CID 88674179) is 3-hydroxy-6-[5-[[3-[(7-hydroxy-6-sulfonaphthalen-2-yl)amino]-4-methylphenyl]sulfonylcarbamoylsulfamoyl]-2-methylanilino]naphthalene-2-sulfonic acid.
What is the SMILES notation for 3-hydroxy-6-[5-[[3-[(7-hydroxy-6-sulfonaphthalen-2-yl)amino]-4-methylphenyl]sulfonylcarbamoylsulfamoyl]-2-methylanilino]naphthalene-2-sulfonic acid?
The canonical SMILES for 3-hydroxy-6-[5-[[3-[(7-hydroxy-6-sulfonaphthalen-2-yl)amino]-4-methylphenyl]sulfonylcarbamoylsulfamoyl]-2-methylanilino]naphthalene-2-sulfonic acid is Cc1ccc(S(=O)(=O)NC(=O)NS(=O)(=O)c2ccc(C)c(Nc3ccc4cc(S(=O)(=O)O)c(O)cc4c3)c2)cc1Nc1ccc2cc(S(=O)(=O)O)c(O)cc2c1.
What is the InChIKey of 3-hydroxy-6-[5-[[3-[(7-hydroxy-6-sulfonaphthalen-2-yl)amino]-4-methylphenyl]sulfonylcarbamoylsulfamoyl]-2-methylanilino]naphthalene-2-sulfonic acid?
The InChIKey is VZOVCQMJHKGKOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30N4O13S4/c1-19-3-9-27(17-29(19)36-25-7-5-21-15-33(55(47,48)49)31(40)13-23(21)11-25)53(43,44)38-35(42)39-54(45,46)28-10-4-20(2)30(18-28)37-26-8-6-22-16-34(56(50,51)52)32(41)14-24(22)12-26/h3-18,36-37,40-41H,1-2H3,(H2,38,39,42)(H,47,48,49)(H,50,51,52).
What are the key properties of 3-hydroxy-6-[5-[[3-[(7-hydroxy-6-sulfonaphthalen-2-yl)amino]-4-methylphenyl]sulfonylcarbamoylsulfamoyl]-2-methylanilino]naphthalene-2-sulfonic acid?
3-hydroxy-6-[5-[[3-[(7-hydroxy-6-sulfonaphthalen-2-yl)amino]-4-methylphenyl]sulfonylcarbamoylsulfamoyl]-2-methylanilino]naphthalene-2-sulfonic acid has a molecular weight of 842.91 g/mol, XLogP of 5.38, 10 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-6-[5-[[3-[(7-hydroxy-6-sulfonaphthalen-2-yl)amino]-4-methylphenyl]sulfonylcarbamoylsulfamoyl]-2-methylanilino]naphthalene-2-sulfonic acid is sourced from PubChem (CID 88674179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).