7-hydroxy-4-[5-[[3-[(6-hydroxy-4-sulfonaphthalen-1-yl)amino]-4-methylphenyl]sulfonylcarbamoylsulfamoyl]-2-methylanilino]naphthalene-1-sulfonic acid

C35H30N4O13S4 — CID 23314372

IUPAC7-hydroxy-4-[5-[[3-[(6-hydroxy-4-sulfonaphthalen-1-yl)amino]-4-methylphenyl]sulfonylcarbamoylsulfamoyl]-2-methylanilino]naphthalene-1-sulfonic acid
SMILESCc1ccc(S(=O)(=O)NC(=O)NS(=O)(=O)c2ccc(C)c(Nc3ccc(S(=O)(=O)O)c4cc(O)ccc34)c2)cc1Nc1ccc(S(=O)(=O)O)c2cc(O)ccc12
InChIInChI=1S/C35H30N4O13S4/c1-19-3-7-23(17-31(19)36-29-11-13-33(55(47,48)49)27-15-21(40)5-9-25(27)29)53(43,44)38-35(42)39-54(45,46)24-8-4-20(2)32(18-24)37-30-12-14-34(56(50,51)52)28-16-22(41)6-10-26(28)30/h3-18,36-37,40-41H,1-2H3,(H2,38,39,42)(H,47,48,49)(H,50,51,52)
InChIKeyTZZUTDLXSRPKFI-UHFFFAOYSA-N
MW842.91 g/mol
LogP5.38
Rot. Bonds10

About 7-hydroxy-4-[5-[[3-[(6-hydroxy-4-sulfonaphthalen-1-yl)amino]-4-methylphenyl]sulfonylcarbamoylsulfamoyl]-2-methylanilino]naphthalene-1-sulfonic acid

7-hydroxy-4-[5-[[3-[(6-hydroxy-4-sulfonaphthalen-1-yl)amino]-4-methylphenyl]sulfonylcarbamoylsulfamoyl]-2-methylanilino]naphthalene-1-sulfonic acid (PubChem CID 23314372) has the molecular formula C35H30N4O13S4 and a molecular weight of 842.91 g/mol. Its IUPAC name is 7-hydroxy-4-[5-[[3-[(6-hydroxy-4-sulfonaphthalen-1-yl)amino]-4-methylphenyl]sulfonylcarbamoylsulfamoyl]-2-methylanilino]naphthalene-1-sulfonic acid.

Molecular Properties

Compound Name7-hydroxy-4-[5-[[3-[(6-hydroxy-4-sulfonaphthalen-1-yl)amino]-4-methylphenyl]sulfonylcarbamoylsulfamoyl]-2-methylanilino]naphthalene-1-sulfonic acid
PubChem CID23314372
Molecular FormulaC35H30N4O13S4
Molecular Weight842.91 g/mol
Exact Mass842.07
IUPAC Name7-hydroxy-4-[5-[[3-[(6-hydroxy-4-sulfonaphthalen-1-yl)amino]-4-methylphenyl]sulfonylcarbamoylsulfamoyl]-2-methylanilino]naphthalene-1-sulfonic acid
SMILESCc1ccc(S(=O)(=O)NC(=O)NS(=O)(=O)c2ccc(C)c(Nc3ccc(S(=O)(=O)O)c4cc(O)ccc34)c2)cc1Nc1ccc(S(=O)(=O)O)c2cc(O)ccc12
InChIInChI=1S/C35H30N4O13S4/c1-19-3-7-23(17-31(19)36-29-11-13-33(55(47,48)49)27-15-21(40)5-9-25(27)29)53(43,44)38-35(42)39-54(45,46)24-8-4-20(2)32(18-24)37-30-12-14-34(56(50,51)52)28-16-22(41)6-10-26(28)30/h3-18,36-37,40-41H,1-2H3,(H2,38,39,42)(H,47,48,49)(H,50,51,52)
InChIKeyTZZUTDLXSRPKFI-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 7-hydroxy-4-[5-[[3-[(6-hydroxy-4-sulfonaphthalen-1-yl)amino]-4-methylphenyl]sulfonylcarbamoylsulfamoyl]-2-methylanilino]naphthalene-1-sulfonic acid?
The IUPAC name of 7-hydroxy-4-[5-[[3-[(6-hydroxy-4-sulfonaphthalen-1-yl)amino]-4-methylphenyl]sulfonylcarbamoylsulfamoyl]-2-methylanilino]naphthalene-1-sulfonic acid (CID 23314372) is 7-hydroxy-4-[5-[[3-[(6-hydroxy-4-sulfonaphthalen-1-yl)amino]-4-methylphenyl]sulfonylcarbamoylsulfamoyl]-2-methylanilino]naphthalene-1-sulfonic acid.
What is the SMILES notation for 7-hydroxy-4-[5-[[3-[(6-hydroxy-4-sulfonaphthalen-1-yl)amino]-4-methylphenyl]sulfonylcarbamoylsulfamoyl]-2-methylanilino]naphthalene-1-sulfonic acid?
The canonical SMILES for 7-hydroxy-4-[5-[[3-[(6-hydroxy-4-sulfonaphthalen-1-yl)amino]-4-methylphenyl]sulfonylcarbamoylsulfamoyl]-2-methylanilino]naphthalene-1-sulfonic acid is Cc1ccc(S(=O)(=O)NC(=O)NS(=O)(=O)c2ccc(C)c(Nc3ccc(S(=O)(=O)O)c4cc(O)ccc34)c2)cc1Nc1ccc(S(=O)(=O)O)c2cc(O)ccc12.
What is the InChIKey of 7-hydroxy-4-[5-[[3-[(6-hydroxy-4-sulfonaphthalen-1-yl)amino]-4-methylphenyl]sulfonylcarbamoylsulfamoyl]-2-methylanilino]naphthalene-1-sulfonic acid?
The InChIKey is TZZUTDLXSRPKFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30N4O13S4/c1-19-3-7-23(17-31(19)36-29-11-13-33(55(47,48)49)27-15-21(40)5-9-25(27)29)53(43,44)38-35(42)39-54(45,46)24-8-4-20(2)32(18-24)37-30-12-14-34(56(50,51)52)28-16-22(41)6-10-26(28)30/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 7-hydroxy-4-[5-[[3-[(6-hydroxy-4-sulfonaphthalen-1-yl)amino]-4-methylphenyl]sulfonylcarbamoylsulfamoyl]-2-methylanilino]naphthalene-1-sulfonic acid?
7-hydroxy-4-[5-[[3-[(6-hydroxy-4-sulfonaphthalen-1-yl)amino]-4-methylphenyl]sulfonylcarbamoylsulfamoyl]-2-methylanilino]naphthalene-1-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 7-hydroxy-4-[5-[[3-[(6-hydroxy-4-sulfonaphthalen-1-yl)amino]-4-methylphenyl]sulfonylcarbamoylsulfamoyl]-2-methylanilino]naphthalene-1-sulfonic acid is sourced from PubChem (CID 23314372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).