8-hydroxy-7-[[4-[[4-[(1-hydroxy-7-sulfonaphthalen-2-yl)sulfamoyl]phenyl]carbamoylamino]phenyl]sulfonylamino]naphthalene-2-sulfonic acid

C33H26N4O13S4 — CID 23314479

IUPAC8-hydroxy-7-[[4-[[4-[(1-hydroxy-7-sulfonaphthalen-2-yl)sulfamoyl]phenyl]carbamoylamino]phenyl]sulfonylamino]naphthalene-2-sulfonic acid
SMILESO=C(Nc1ccc(S(=O)(=O)Nc2ccc3ccc(S(=O)(=O)O)cc3c2O)cc1)Nc1ccc(S(=O)(=O)Nc2ccc3ccc(S(=O)(=O)O)cc3c2O)cc1
InChIInChI=1S/C33H26N4O13S4/c38-31-27-17-25(53(45,46)47)9-1-19(27)3-15-29(31)36-51(41,42)23-11-5-21(6-12-23)34-33(40)35-22-7-13-24(14-8-22)52(43,44)37-30-16-4-20-2-10-26(54(48,49)50)18-28(20)32(30)39/h1-18,36-39H,(H2,34,35,40)(H,45,46,47)(H,48,49,50)
InChIKeyIMSCEMAXDIEUMD-UHFFFAOYSA-N
MW814.85 g/mol
LogP5.14
Rot. Bonds10

About 8-hydroxy-7-[[4-[[4-[(1-hydroxy-7-sulfonaphthalen-2-yl)sulfamoyl]phenyl]carbamoylamino]phenyl]sulfonylamino]naphthalene-2-sulfonic acid

8-hydroxy-7-[[4-[[4-[(1-hydroxy-7-sulfonaphthalen-2-yl)sulfamoyl]phenyl]carbamoylamino]phenyl]sulfonylamino]naphthalene-2-sulfonic acid (PubChem CID 23314479) has the molecular formula C33H26N4O13S4 and a molecular weight of 814.85 g/mol. Its IUPAC name is 8-hydroxy-7-[[4-[[4-[(1-hydroxy-7-sulfonaphthalen-2-yl)sulfamoyl]phenyl]carbamoylamino]phenyl]sulfonylamino]naphthalene-2-sulfonic acid.

Molecular Properties

Compound Name8-hydroxy-7-[[4-[[4-[(1-hydroxy-7-sulfonaphthalen-2-yl)sulfamoyl]phenyl]carbamoylamino]phenyl]sulfonylamino]naphthalene-2-sulfonic acid
PubChem CID23314479
Molecular FormulaC33H26N4O13S4
Molecular Weight814.85 g/mol
Exact Mass814.04
IUPAC Name8-hydroxy-7-[[4-[[4-[(1-hydroxy-7-sulfonaphthalen-2-yl)sulfamoyl]phenyl]carbamoylamino]phenyl]sulfonylamino]naphthalene-2-sulfonic acid
SMILESO=C(Nc1ccc(S(=O)(=O)Nc2ccc3ccc(S(=O)(=O)O)cc3c2O)cc1)Nc1ccc(S(=O)(=O)Nc2ccc3ccc(S(=O)(=O)O)cc3c2O)cc1
InChIInChI=1S/C33H26N4O13S4/c38-31-27-17-25(53(45,46)47)9-1-19(27)3-15-29(31)36-51(41,42)23-11-5-21(6-12-23)34-33(40)35-22-7-13-24(14-8-22)52(43,44)37-30-16-4-20-2-10-26(54(48,49)50)18-28(20)32(30)39/h1-18,36-39H,(H2,34,35,40)(H,45,46,47)(H,48,49,50)
InChIKeyIMSCEMAXDIEUMD-UHFFFAOYSA-N
XLogP5.14
TPSA282.67 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500814.85
LogP ≤ 55.14
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 8-hydroxy-7-[[4-[[4-[(1-hydroxy-7-sulfonaphthalen-2-yl)sulfamoyl]phenyl]carbamoylamino]phenyl]sulfonylamino]naphthalene-2-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-hydroxy-5-[[4-[[4-[(4-hydroxy-6-sulfonaphthalen-1-yl)sulfamoyl]phenyl]carbamoylamino]phenyl]sulfonylamino]naphthalene-2-sulfonic acid
CID 23314360
4-hydroxy-7-[[4-[[4-[(5-hydroxy-7-sulfonaphthalen-2-yl)sulfamoyl]phenyl]carbamoylamino]phenyl]sulfonylamino]naphthalene-2-sulfonic acid
CID 88674250
CID 87937963
CID 87937963
2-hydroxy-4-[[4-[[4-[(3-hydroxy-4-sulfonaphthalen-1-yl)sulfamoyl]phenyl]carbamoylamino]phenyl]sulfonylamino]naphthalene-1-sulfonic acid
CID 23314380
7-hydroxy-8-[[3-[[3-[(2-hydroxy-7-sulfonaphthalen-1-yl)sulfamoyl]phenyl]carbamoylamino]phenyl]sulfonylamino]naphthalene-2-sulfonic acid
CID 23314384
2-[(4-acetamidophenyl)sulfonylamino]-5-sulfobenzoic acid
CID 3753672
5-hydroxy-8-[[4-[[4-[(4-hydroxy-7-sulfonaphthalen-1-yl)sulfamoyl]-2-methylphenyl]carbamoylamino]-3-methylphenyl]sulfonylamino]naphthalene-2-sulfonic acid
CID 88674287
5-hydroxy-6-[[3-[[3-[(1-hydroxy-6-sulfonaphthalen-2-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-2-sulfonic acid
CID 20564527
5-hydroxy-6-[[4-[[2-[4-[(1-hydroxy-6-sulfonaphthalen-2-yl)carbamoyl]anilino]-2-oxoacetyl]amino]benzoyl]amino]naphthalene-2-sulfonic acid
CID 23312852
8-hydroxy-7-[(4-nitrobenzoyl)amino]naphthalene-2-sulfonic acid
CID 23348368
sodium 4-hydroxy-7-[(5-hydroxy-7-sulfonaphthalen-2-yl)carbamoylamino]naphthalene-2-sulfonic acid
CID 54608541
4-[(2-hydroxyphenyl)carbamoylamino]benzenesulfonic acid
CID 108871359

Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-7-[[4-[[4-[(1-hydroxy-7-sulfonaphthalen-2-yl)sulfamoyl]phenyl]carbamoylamino]phenyl]sulfonylamino]naphthalene-2-sulfonic acid?
The IUPAC name of 8-hydroxy-7-[[4-[[4-[(1-hydroxy-7-sulfonaphthalen-2-yl)sulfamoyl]phenyl]carbamoylamino]phenyl]sulfonylamino]naphthalene-2-sulfonic acid (CID 23314479) is 8-hydroxy-7-[[4-[[4-[(1-hydroxy-7-sulfonaphthalen-2-yl)sulfamoyl]phenyl]carbamoylamino]phenyl]sulfonylamino]naphthalene-2-sulfonic acid.
What is the SMILES notation for 8-hydroxy-7-[[4-[[4-[(1-hydroxy-7-sulfonaphthalen-2-yl)sulfamoyl]phenyl]carbamoylamino]phenyl]sulfonylamino]naphthalene-2-sulfonic acid?
The canonical SMILES for 8-hydroxy-7-[[4-[[4-[(1-hydroxy-7-sulfonaphthalen-2-yl)sulfamoyl]phenyl]carbamoylamino]phenyl]sulfonylamino]naphthalene-2-sulfonic acid is O=C(Nc1ccc(S(=O)(=O)Nc2ccc3ccc(S(=O)(=O)O)cc3c2O)cc1)Nc1ccc(S(=O)(=O)Nc2ccc3ccc(S(=O)(=O)O)cc3c2O)cc1.
What is the InChIKey of 8-hydroxy-7-[[4-[[4-[(1-hydroxy-7-sulfonaphthalen-2-yl)sulfamoyl]phenyl]carbamoylamino]phenyl]sulfonylamino]naphthalene-2-sulfonic acid?
The InChIKey is IMSCEMAXDIEUMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26N4O13S4/c38-31-27-17-25(53(45,46)47)9-1-19(27)3-15-29(31)36-51(41,42)23-11-5-21(6-12-23)34-33(40)35-22-7-13-24(14-8-22)52(43,44)37-30-16-4-20-2-10-26(54(48,49)50)18-28(20)32(30)39/h1-18,36-39H,(H2,34,35,40)(H,45,46,47)(H,48,49,50).
What are the key properties of 8-hydroxy-7-[[4-[[4-[(1-hydroxy-7-sulfonaphthalen-2-yl)sulfamoyl]phenyl]carbamoylamino]phenyl]sulfonylamino]naphthalene-2-sulfonic acid?
8-hydroxy-7-[[4-[[4-[(1-hydroxy-7-sulfonaphthalen-2-yl)sulfamoyl]phenyl]carbamoylamino]phenyl]sulfonylamino]naphthalene-2-sulfonic acid has a molecular weight of 814.85 g/mol, XLogP of 5.14, 10 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-7-[[4-[[4-[(1-hydroxy-7-sulfonaphthalen-2-yl)sulfamoyl]phenyl]carbamoylamino]phenyl]sulfonylamino]naphthalene-2-sulfonic acid is sourced from PubChem (CID 23314479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).