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

C35H30N4O13S4 — CID 88674188

IUPAC8-hydroxy-1-[[5-[[3-[(8-hydroxy-2-sulfonaphthalen-1-yl)sulfamoyl]-4-methylphenyl]carbamoylamino]-2-methylphenyl]sulfonylamino]naphthalene-2-sulfonic acid
SMILESCc1ccc(NC(=O)Nc2ccc(C)c(S(=O)(=O)Nc3c(S(=O)(=O)O)ccc4cccc(O)c34)c2)cc1S(=O)(=O)Nc1c(S(=O)(=O)O)ccc2cccc(O)c12
InChIInChI=1S/C35H30N4O13S4/c1-19-9-13-23(17-29(19)53(43,44)38-33-27(55(47,48)49)15-11-21-5-3-7-25(40)31(21)33)36-35(42)37-24-14-10-20(2)30(18-24)54(45,46)39-34-28(56(50,51)52)16-12-22-6-4-8-26(41)32(22)34/h3-18,38-41H,1-2H3,(H2,36,37,42)(H,47,48,49)(H,50,51,52)
InChIKeyRFQUYMSRRXKZFS-UHFFFAOYSA-N
MW842.91 g/mol
LogP5.76
Rot. Bonds10

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

8-hydroxy-1-[[5-[[3-[(8-hydroxy-2-sulfonaphthalen-1-yl)sulfamoyl]-4-methylphenyl]carbamoylamino]-2-methylphenyl]sulfonylamino]naphthalene-2-sulfonic acid (PubChem CID 88674188) has the molecular formula C35H30N4O13S4 and a molecular weight of 842.91 g/mol. Its IUPAC name is 8-hydroxy-1-[[5-[[3-[(8-hydroxy-2-sulfonaphthalen-1-yl)sulfamoyl]-4-methylphenyl]carbamoylamino]-2-methylphenyl]sulfonylamino]naphthalene-2-sulfonic acid.

Molecular Properties

Compound Name8-hydroxy-1-[[5-[[3-[(8-hydroxy-2-sulfonaphthalen-1-yl)sulfamoyl]-4-methylphenyl]carbamoylamino]-2-methylphenyl]sulfonylamino]naphthalene-2-sulfonic acid
PubChem CID88674188
Molecular FormulaC35H30N4O13S4
Molecular Weight842.91 g/mol
Exact Mass842.07
IUPAC Name8-hydroxy-1-[[5-[[3-[(8-hydroxy-2-sulfonaphthalen-1-yl)sulfamoyl]-4-methylphenyl]carbamoylamino]-2-methylphenyl]sulfonylamino]naphthalene-2-sulfonic acid
SMILESCc1ccc(NC(=O)Nc2ccc(C)c(S(=O)(=O)Nc3c(S(=O)(=O)O)ccc4cccc(O)c34)c2)cc1S(=O)(=O)Nc1c(S(=O)(=O)O)ccc2cccc(O)c12
InChIInChI=1S/C35H30N4O13S4/c1-19-9-13-23(17-29(19)53(43,44)38-33-27(55(47,48)49)15-11-21-5-3-7-25(40)31(21)33)36-35(42)37-24-14-10-20(2)30(18-24)54(45,46)39-34-28(56(50,51)52)16-12-22-6-4-8-26(41)32(22)34/h3-18,38-41H,1-2H3,(H2,36,37,42)(H,47,48,49)(H,50,51,52)
InChIKeyRFQUYMSRRXKZFS-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'}

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Related Compounds

7-hydroxy-3-[[5-[[3-[(6-hydroxy-4-sulfonaphthalen-2-yl)sulfamoyl]-4-methylphenyl]carbamoylamino]-2-methylphenyl]sulfonylamino]naphthalene-1-sulfonic acid
CID 88674163
4-hydroxy-7-[[5-[[3-[(5-hydroxy-8-sulfonaphthalen-2-yl)sulfamoyl]-4-methylphenyl]carbamoylamino]-2-methylphenyl]sulfonylamino]naphthalene-1-sulfonic acid
CID 88674189
1,3-bis[3-[(4-chlorophenyl)sulfamoyl]-4-methylphenyl]urea
CID 90145577
8-hydroxy-1-[[4-[[2-[4-[(8-hydroxy-2-sulfonaphthalen-1-yl)carbamoyl]-2-methylanilino]-2-oxoacetyl]amino]-3-methylbenzoyl]amino]naphthalene-2-sulfonic acid
CID 88689460
5-hydroxy-1-[[4-[[4-[(5-hydroxy-2-sulfonaphthalen-1-yl)sulfamoyl]phenyl]carbamoylamino]phenyl]sulfonylamino]naphthalene-2-sulfonic acid
CID 23314378
1,3-bis[4-[(2,5-dimethylphenyl)sulfonylamino]phenyl]urea
CID 170548873
1-[(3-aminobenzoyl)amino]-8-hydroxynaphthalene-2-sulfonic acid
CID 23348086
4-hydroxy-3-[[5-[[3-[(1-hydroxy-3-sulfonaphthalen-2-yl)carbamoyl]-4-methylphenyl]carbamoylamino]-2-methylbenzoyl]amino]naphthalene-2-sulfonic acid
CID 54299933
1-(3,4-dimethylphenyl)-3-naphthalen-2-ylurea
CID 108894077
N-[4-[[2-methyl-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylamino]phenyl]acetamide
CID 137483088
1-[2-(3-chlorophenyl)ethyl]-3-[4-methyl-3-(methylsulfamoyl)phenyl]urea
CID 86987908
1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfamoyl)-4-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 90102064

Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-1-[[5-[[3-[(8-hydroxy-2-sulfonaphthalen-1-yl)sulfamoyl]-4-methylphenyl]carbamoylamino]-2-methylphenyl]sulfonylamino]naphthalene-2-sulfonic acid?
The IUPAC name of 8-hydroxy-1-[[5-[[3-[(8-hydroxy-2-sulfonaphthalen-1-yl)sulfamoyl]-4-methylphenyl]carbamoylamino]-2-methylphenyl]sulfonylamino]naphthalene-2-sulfonic acid (CID 88674188) is 8-hydroxy-1-[[5-[[3-[(8-hydroxy-2-sulfonaphthalen-1-yl)sulfamoyl]-4-methylphenyl]carbamoylamino]-2-methylphenyl]sulfonylamino]naphthalene-2-sulfonic acid.
What is the SMILES notation for 8-hydroxy-1-[[5-[[3-[(8-hydroxy-2-sulfonaphthalen-1-yl)sulfamoyl]-4-methylphenyl]carbamoylamino]-2-methylphenyl]sulfonylamino]naphthalene-2-sulfonic acid?
The canonical SMILES for 8-hydroxy-1-[[5-[[3-[(8-hydroxy-2-sulfonaphthalen-1-yl)sulfamoyl]-4-methylphenyl]carbamoylamino]-2-methylphenyl]sulfonylamino]naphthalene-2-sulfonic acid is Cc1ccc(NC(=O)Nc2ccc(C)c(S(=O)(=O)Nc3c(S(=O)(=O)O)ccc4cccc(O)c34)c2)cc1S(=O)(=O)Nc1c(S(=O)(=O)O)ccc2cccc(O)c12.
What is the InChIKey of 8-hydroxy-1-[[5-[[3-[(8-hydroxy-2-sulfonaphthalen-1-yl)sulfamoyl]-4-methylphenyl]carbamoylamino]-2-methylphenyl]sulfonylamino]naphthalene-2-sulfonic acid?
The InChIKey is RFQUYMSRRXKZFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30N4O13S4/c1-19-9-13-23(17-29(19)53(43,44)38-33-27(55(47,48)49)15-11-21-5-3-7-25(40)31(21)33)36-35(42)37-24-14-10-20(2)30(18-24)54(45,46)39-34-28(56(50,51)52)16-12-22-6-4-8-26(41)32(22)34/h3-18,38-41H,1-2H3,(H2,36,37,42)(H,47,48,49)(H,50,51,52).
What are the key properties of 8-hydroxy-1-[[5-[[3-[(8-hydroxy-2-sulfonaphthalen-1-yl)sulfamoyl]-4-methylphenyl]carbamoylamino]-2-methylphenyl]sulfonylamino]naphthalene-2-sulfonic acid?
8-hydroxy-1-[[5-[[3-[(8-hydroxy-2-sulfonaphthalen-1-yl)sulfamoyl]-4-methylphenyl]carbamoylamino]-2-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 8-hydroxy-1-[[5-[[3-[(8-hydroxy-2-sulfonaphthalen-1-yl)sulfamoyl]-4-methylphenyl]carbamoylamino]-2-methylphenyl]sulfonylamino]naphthalene-2-sulfonic acid is sourced from PubChem (CID 88674188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).