7-hydroxy-3-[[5-[[3-[(6-hydroxy-4-sulfonaphthalen-2-yl)sulfamoyl]-4-methylphenyl]carbamoylamino]-2-methylphenyl]sulfonylamino]naphthalene-1-sulfonic acid

C35H30N4O13S4 — CID 88674163

IUPAC7-hydroxy-3-[[5-[[3-[(6-hydroxy-4-sulfonaphthalen-2-yl)sulfamoyl]-4-methylphenyl]carbamoylamino]-2-methylphenyl]sulfonylamino]naphthalene-1-sulfonic acid
SMILESCc1ccc(NC(=O)Nc2ccc(C)c(S(=O)(=O)Nc3cc(S(=O)(=O)O)c4cc(O)ccc4c3)c2)cc1S(=O)(=O)Nc1cc(S(=O)(=O)O)c2cc(O)ccc2c1
InChIInChI=1S/C35H30N4O13S4/c1-19-3-7-23(13-31(19)53(43,44)38-25-11-21-5-9-27(40)17-29(21)33(15-25)55(47,48)49)36-35(42)37-24-8-4-20(2)32(14-24)54(45,46)39-26-12-22-6-10-28(41)18-30(22)34(16-26)56(50,51)52/h3-18,38-41H,1-2H3,(H2,36,37,42)(H,47,48,49)(H,50,51,52)
InChIKeyNTBSTNXNEHDFRG-UHFFFAOYSA-N
MW842.91 g/mol
LogP5.76
Rot. Bonds10

About 7-hydroxy-3-[[5-[[3-[(6-hydroxy-4-sulfonaphthalen-2-yl)sulfamoyl]-4-methylphenyl]carbamoylamino]-2-methylphenyl]sulfonylamino]naphthalene-1-sulfonic acid

7-hydroxy-3-[[5-[[3-[(6-hydroxy-4-sulfonaphthalen-2-yl)sulfamoyl]-4-methylphenyl]carbamoylamino]-2-methylphenyl]sulfonylamino]naphthalene-1-sulfonic acid (PubChem CID 88674163) has the molecular formula C35H30N4O13S4 and a molecular weight of 842.91 g/mol. Its IUPAC name is 7-hydroxy-3-[[5-[[3-[(6-hydroxy-4-sulfonaphthalen-2-yl)sulfamoyl]-4-methylphenyl]carbamoylamino]-2-methylphenyl]sulfonylamino]naphthalene-1-sulfonic acid.

Molecular Properties

Compound Name7-hydroxy-3-[[5-[[3-[(6-hydroxy-4-sulfonaphthalen-2-yl)sulfamoyl]-4-methylphenyl]carbamoylamino]-2-methylphenyl]sulfonylamino]naphthalene-1-sulfonic acid
PubChem CID88674163
Molecular FormulaC35H30N4O13S4
Molecular Weight842.91 g/mol
Exact Mass842.07
IUPAC Name7-hydroxy-3-[[5-[[3-[(6-hydroxy-4-sulfonaphthalen-2-yl)sulfamoyl]-4-methylphenyl]carbamoylamino]-2-methylphenyl]sulfonylamino]naphthalene-1-sulfonic acid
SMILESCc1ccc(NC(=O)Nc2ccc(C)c(S(=O)(=O)Nc3cc(S(=O)(=O)O)c4cc(O)ccc4c3)c2)cc1S(=O)(=O)Nc1cc(S(=O)(=O)O)c2cc(O)ccc2c1
InChIInChI=1S/C35H30N4O13S4/c1-19-3-7-23(13-31(19)53(43,44)38-25-11-21-5-9-27(40)17-29(21)33(15-25)55(47,48)49)36-35(42)37-24-8-4-20(2)32(14-24)54(45,46)39-26-12-22-6-10-28(41)18-30(22)34(16-26)56(50,51)52/h3-18,38-41H,1-2H3,(H2,36,37,42)(H,47,48,49)(H,50,51,52)
InChIKeyNTBSTNXNEHDFRG-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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 7-hydroxy-3-[[5-[[3-[(6-hydroxy-4-sulfonaphthalen-2-yl)sulfamoyl]-4-methylphenyl]carbamoylamino]-2-methylphenyl]sulfonylamino]naphthalene-1-sulfonic acid with MolForge

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Related Compounds

4-hydroxy-7-[[5-[[3-[(5-hydroxy-8-sulfonaphthalen-2-yl)sulfamoyl]-4-methylphenyl]carbamoylamino]-2-methylphenyl]sulfonylamino]naphthalene-1-sulfonic acid
CID 88674189
8-hydroxy-1-[[5-[[3-[(8-hydroxy-2-sulfonaphthalen-1-yl)sulfamoyl]-4-methylphenyl]carbamoylamino]-2-methylphenyl]sulfonylamino]naphthalene-2-sulfonic acid
CID 88674188
1,3-bis[3-[(4-chlorophenyl)sulfamoyl]-4-methylphenyl]urea
CID 90145577
1,3-bis[4-[(2,5-dimethylphenyl)sulfonylamino]phenyl]urea
CID 170548873
N-[4-[[2-methyl-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylamino]phenyl]acetamide
CID 137483088
7-hydroxy-3-[(3-methyl-4-nitrobenzoyl)amino]naphthalene-1-sulfonic acid
CID 23348240
7-hydroxy-1-N,3-N-bis(3-methylphenyl)naphthalene-1,3-disulfonamide
CID 86634474
1-[3-[(4-chlorophenyl)sulfamoyl]-4-methylphenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 90101637
7-hydroxy-1-N,3-N-diphenylnaphthalene-1,3-disulfonamide
CID 1376755
7-hydroxy-1-N,3-N-bis(3,4,5-trichlorophenyl)naphthalene-1,3-disulfonamide
CID 86634480
aminourea;5-hydroxy-2-methylbenzenesulfonic acid
CID 87903810
sodium 5-hydroxy-2-methylbenzenesulfonic acid
CID 76871815

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-3-[[5-[[3-[(6-hydroxy-4-sulfonaphthalen-2-yl)sulfamoyl]-4-methylphenyl]carbamoylamino]-2-methylphenyl]sulfonylamino]naphthalene-1-sulfonic acid?
The IUPAC name of 7-hydroxy-3-[[5-[[3-[(6-hydroxy-4-sulfonaphthalen-2-yl)sulfamoyl]-4-methylphenyl]carbamoylamino]-2-methylphenyl]sulfonylamino]naphthalene-1-sulfonic acid (CID 88674163) is 7-hydroxy-3-[[5-[[3-[(6-hydroxy-4-sulfonaphthalen-2-yl)sulfamoyl]-4-methylphenyl]carbamoylamino]-2-methylphenyl]sulfonylamino]naphthalene-1-sulfonic acid.
What is the SMILES notation for 7-hydroxy-3-[[5-[[3-[(6-hydroxy-4-sulfonaphthalen-2-yl)sulfamoyl]-4-methylphenyl]carbamoylamino]-2-methylphenyl]sulfonylamino]naphthalene-1-sulfonic acid?
The canonical SMILES for 7-hydroxy-3-[[5-[[3-[(6-hydroxy-4-sulfonaphthalen-2-yl)sulfamoyl]-4-methylphenyl]carbamoylamino]-2-methylphenyl]sulfonylamino]naphthalene-1-sulfonic acid is Cc1ccc(NC(=O)Nc2ccc(C)c(S(=O)(=O)Nc3cc(S(=O)(=O)O)c4cc(O)ccc4c3)c2)cc1S(=O)(=O)Nc1cc(S(=O)(=O)O)c2cc(O)ccc2c1.
What is the InChIKey of 7-hydroxy-3-[[5-[[3-[(6-hydroxy-4-sulfonaphthalen-2-yl)sulfamoyl]-4-methylphenyl]carbamoylamino]-2-methylphenyl]sulfonylamino]naphthalene-1-sulfonic acid?
The InChIKey is NTBSTNXNEHDFRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30N4O13S4/c1-19-3-7-23(13-31(19)53(43,44)38-25-11-21-5-9-27(40)17-29(21)33(15-25)55(47,48)49)36-35(42)37-24-8-4-20(2)32(14-24)54(45,46)39-26-12-22-6-10-28(41)18-30(22)34(16-26)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 7-hydroxy-3-[[5-[[3-[(6-hydroxy-4-sulfonaphthalen-2-yl)sulfamoyl]-4-methylphenyl]carbamoylamino]-2-methylphenyl]sulfonylamino]naphthalene-1-sulfonic acid?
7-hydroxy-3-[[5-[[3-[(6-hydroxy-4-sulfonaphthalen-2-yl)sulfamoyl]-4-methylphenyl]carbamoylamino]-2-methylphenyl]sulfonylamino]naphthalene-1-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 7-hydroxy-3-[[5-[[3-[(6-hydroxy-4-sulfonaphthalen-2-yl)sulfamoyl]-4-methylphenyl]carbamoylamino]-2-methylphenyl]sulfonylamino]naphthalene-1-sulfonic acid is sourced from PubChem (CID 88674163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).