5-hydroxy-8-[[4-[[4-[(4-hydroxy-7-sulfonaphthalen-1-yl)sulfamoyl]-2-methylphenyl]carbamoylamino]-3-methylphenyl]sulfonylamino]naphthalene-2-sulfonic acid

C35H30N4O13S4 — CID 88674287

IUPAC5-hydroxy-8-[[4-[[4-[(4-hydroxy-7-sulfonaphthalen-1-yl)sulfamoyl]-2-methylphenyl]carbamoylamino]-3-methylphenyl]sulfonylamino]naphthalene-2-sulfonic acid
SMILESCc1cc(S(=O)(=O)Nc2ccc(O)c3ccc(S(=O)(=O)O)cc23)ccc1NC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(O)c3ccc(S(=O)(=O)O)cc23)cc1C
InChIInChI=1S/C35H30N4O13S4/c1-19-15-21(53(43,44)38-31-11-13-33(40)25-7-3-23(17-27(25)31)55(47,48)49)5-9-29(19)36-35(42)37-30-10-6-22(16-20(30)2)54(45,46)39-32-12-14-34(41)26-8-4-24(18-28(26)32)56(50,51)52/h3-18,38-41H,1-2H3,(H2,36,37,42)(H,47,48,49)(H,50,51,52)
InChIKeyBYQXQNAXDDXGHQ-UHFFFAOYSA-N
MW842.91 g/mol
LogP5.76
Rot. Bonds10

About 5-hydroxy-8-[[4-[[4-[(4-hydroxy-7-sulfonaphthalen-1-yl)sulfamoyl]-2-methylphenyl]carbamoylamino]-3-methylphenyl]sulfonylamino]naphthalene-2-sulfonic acid

5-hydroxy-8-[[4-[[4-[(4-hydroxy-7-sulfonaphthalen-1-yl)sulfamoyl]-2-methylphenyl]carbamoylamino]-3-methylphenyl]sulfonylamino]naphthalene-2-sulfonic acid (PubChem CID 88674287) has the molecular formula C35H30N4O13S4 and a molecular weight of 842.91 g/mol. Its IUPAC name is 5-hydroxy-8-[[4-[[4-[(4-hydroxy-7-sulfonaphthalen-1-yl)sulfamoyl]-2-methylphenyl]carbamoylamino]-3-methylphenyl]sulfonylamino]naphthalene-2-sulfonic acid.

Molecular Properties

Compound Name5-hydroxy-8-[[4-[[4-[(4-hydroxy-7-sulfonaphthalen-1-yl)sulfamoyl]-2-methylphenyl]carbamoylamino]-3-methylphenyl]sulfonylamino]naphthalene-2-sulfonic acid
PubChem CID88674287
Molecular FormulaC35H30N4O13S4
Molecular Weight842.91 g/mol
Exact Mass842.07
IUPAC Name5-hydroxy-8-[[4-[[4-[(4-hydroxy-7-sulfonaphthalen-1-yl)sulfamoyl]-2-methylphenyl]carbamoylamino]-3-methylphenyl]sulfonylamino]naphthalene-2-sulfonic acid
SMILESCc1cc(S(=O)(=O)Nc2ccc(O)c3ccc(S(=O)(=O)O)cc23)ccc1NC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(O)c3ccc(S(=O)(=O)O)cc23)cc1C
InChIInChI=1S/C35H30N4O13S4/c1-19-15-21(53(43,44)38-31-11-13-33(40)25-7-3-23(17-27(25)31)55(47,48)49)5-9-29(19)36-35(42)37-30-10-6-22(16-20(30)2)54(45,46)39-32-12-14-34(41)26-8-4-24(18-28(26)32)56(50,51)52/h3-18,38-41H,1-2H3,(H2,36,37,42)(H,47,48,49)(H,50,51,52)
InChIKeyBYQXQNAXDDXGHQ-UHFFFAOYSA-N
XLogP5.76
TPSA282.67 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500842.91
LogP ≤ 55.76
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_B(41)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 5-hydroxy-8-[[4-[[4-[(4-hydroxy-7-sulfonaphthalen-1-yl)sulfamoyl]-2-methylphenyl]carbamoylamino]-3-methylphenyl]sulfonylamino]naphthalene-2-sulfonic acid with MolForge

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Related Compounds

8-hydroxy-5-[[4-[[4-[(4-hydroxy-6-sulfonaphthalen-1-yl)sulfamoyl]phenyl]carbamoylamino]phenyl]sulfonylamino]naphthalene-2-sulfonic acid
CID 23314360
8-hydroxy-7-[[4-[[4-[(1-hydroxy-7-sulfonaphthalen-2-yl)sulfamoyl]phenyl]carbamoylamino]phenyl]sulfonylamino]naphthalene-2-sulfonic acid
CID 23314479
8-[(2-amino-4-methylbenzoyl)amino]-5-hydroxynaphthalene-2-sulfonic acid
CID 57317566
8-[(2-amino-5-methylbenzoyl)amino]-5-hydroxynaphthalene-2-sulfonic acid
CID 57243099
4-[[4,8-dihydroxy-5-(2-methyl-4-sulfoanilino)-9,10-dioxoanthracen-1-yl]amino]-3-methylbenzenesulfonic acid
CID 100912688
4-(2-ethylbutanoylamino)-3-methylbenzenesulfonic acid
CID 72947233
7-hydroxy-8-[[3-[[3-[(2-hydroxy-7-sulfonaphthalen-1-yl)sulfamoyl]phenyl]carbamoylamino]phenyl]sulfonylamino]naphthalene-2-sulfonic acid
CID 23314384
5-hydroxy-8-[(5-methyl-2-nitrobenzoyl)amino]naphthalene-2-sulfonic acid
CID 57129768
4-hydroxy-7-[[4-[[4-[(5-hydroxy-7-sulfonaphthalen-2-yl)sulfamoyl]phenyl]carbamoylamino]phenyl]sulfonylamino]naphthalene-2-sulfonic acid
CID 88674250
4-[[4-amino-3-(trifluoromethyl)phenyl]sulfonylamino]-3-methylbenzenesulfonic acid
CID 54007952
N-(2-hydroxy-4-methylphenyl)-3,4-dimethylbenzenesulfonamide
CID 43384594
N-(2-hydroxy-5-methylphenyl)-3,4-dimethylbenzenesulfonamide
CID 60918497

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-8-[[4-[[4-[(4-hydroxy-7-sulfonaphthalen-1-yl)sulfamoyl]-2-methylphenyl]carbamoylamino]-3-methylphenyl]sulfonylamino]naphthalene-2-sulfonic acid?
The IUPAC name of 5-hydroxy-8-[[4-[[4-[(4-hydroxy-7-sulfonaphthalen-1-yl)sulfamoyl]-2-methylphenyl]carbamoylamino]-3-methylphenyl]sulfonylamino]naphthalene-2-sulfonic acid (CID 88674287) is 5-hydroxy-8-[[4-[[4-[(4-hydroxy-7-sulfonaphthalen-1-yl)sulfamoyl]-2-methylphenyl]carbamoylamino]-3-methylphenyl]sulfonylamino]naphthalene-2-sulfonic acid.
What is the SMILES notation for 5-hydroxy-8-[[4-[[4-[(4-hydroxy-7-sulfonaphthalen-1-yl)sulfamoyl]-2-methylphenyl]carbamoylamino]-3-methylphenyl]sulfonylamino]naphthalene-2-sulfonic acid?
The canonical SMILES for 5-hydroxy-8-[[4-[[4-[(4-hydroxy-7-sulfonaphthalen-1-yl)sulfamoyl]-2-methylphenyl]carbamoylamino]-3-methylphenyl]sulfonylamino]naphthalene-2-sulfonic acid is Cc1cc(S(=O)(=O)Nc2ccc(O)c3ccc(S(=O)(=O)O)cc23)ccc1NC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(O)c3ccc(S(=O)(=O)O)cc23)cc1C.
What is the InChIKey of 5-hydroxy-8-[[4-[[4-[(4-hydroxy-7-sulfonaphthalen-1-yl)sulfamoyl]-2-methylphenyl]carbamoylamino]-3-methylphenyl]sulfonylamino]naphthalene-2-sulfonic acid?
The InChIKey is BYQXQNAXDDXGHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30N4O13S4/c1-19-15-21(53(43,44)38-31-11-13-33(40)25-7-3-23(17-27(25)31)55(47,48)49)5-9-29(19)36-35(42)37-30-10-6-22(16-20(30)2)54(45,46)39-32-12-14-34(41)26-8-4-24(18-28(26)32)56(50,51)52/h3-18,38-41H,1-2H3,(H2,36,37,42)(H,47,48,49)(H,50,51,52).
What are the key properties of 5-hydroxy-8-[[4-[[4-[(4-hydroxy-7-sulfonaphthalen-1-yl)sulfamoyl]-2-methylphenyl]carbamoylamino]-3-methylphenyl]sulfonylamino]naphthalene-2-sulfonic acid?
5-hydroxy-8-[[4-[[4-[(4-hydroxy-7-sulfonaphthalen-1-yl)sulfamoyl]-2-methylphenyl]carbamoylamino]-3-methylphenyl]sulfonylamino]naphthalene-2-sulfonic acid has a molecular weight of 842.91 g/mol, XLogP of 5.76, 10 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-8-[[4-[[4-[(4-hydroxy-7-sulfonaphthalen-1-yl)sulfamoyl]-2-methylphenyl]carbamoylamino]-3-methylphenyl]sulfonylamino]naphthalene-2-sulfonic acid is sourced from PubChem (CID 88674287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).