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

C35H30N4O13S4 — CID 88674189

IUPAC4-hydroxy-7-[[5-[[3-[(5-hydroxy-8-sulfonaphthalen-2-yl)sulfamoyl]-4-methylphenyl]carbamoylamino]-2-methylphenyl]sulfonylamino]naphthalene-1-sulfonic acid
SMILESCc1ccc(NC(=O)Nc2ccc(C)c(S(=O)(=O)Nc3ccc4c(O)ccc(S(=O)(=O)O)c4c3)c2)cc1S(=O)(=O)Nc1ccc2c(O)ccc(S(=O)(=O)O)c2c1
InChIInChI=1S/C35H30N4O13S4/c1-19-3-5-21(17-33(19)53(43,44)38-23-7-9-25-27(15-23)31(55(47,48)49)13-11-29(25)40)36-35(42)37-22-6-4-20(2)34(18-22)54(45,46)39-24-8-10-26-28(16-24)32(56(50,51)52)14-12-30(26)41/h3-18,38-41H,1-2H3,(H2,36,37,42)(H,47,48,49)(H,50,51,52)
InChIKeyVZHMDYUGUKPLEH-UHFFFAOYSA-N
MW842.91 g/mol
LogP5.76
Rot. Bonds10

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

4-hydroxy-7-[[5-[[3-[(5-hydroxy-8-sulfonaphthalen-2-yl)sulfamoyl]-4-methylphenyl]carbamoylamino]-2-methylphenyl]sulfonylamino]naphthalene-1-sulfonic acid (PubChem CID 88674189) has the molecular formula C35H30N4O13S4 and a molecular weight of 842.91 g/mol. Its IUPAC name is 4-hydroxy-7-[[5-[[3-[(5-hydroxy-8-sulfonaphthalen-2-yl)sulfamoyl]-4-methylphenyl]carbamoylamino]-2-methylphenyl]sulfonylamino]naphthalene-1-sulfonic acid.

Molecular Properties

Compound Name4-hydroxy-7-[[5-[[3-[(5-hydroxy-8-sulfonaphthalen-2-yl)sulfamoyl]-4-methylphenyl]carbamoylamino]-2-methylphenyl]sulfonylamino]naphthalene-1-sulfonic acid
PubChem CID88674189
Molecular FormulaC35H30N4O13S4
Molecular Weight842.91 g/mol
Exact Mass842.07
IUPAC Name4-hydroxy-7-[[5-[[3-[(5-hydroxy-8-sulfonaphthalen-2-yl)sulfamoyl]-4-methylphenyl]carbamoylamino]-2-methylphenyl]sulfonylamino]naphthalene-1-sulfonic acid
SMILESCc1ccc(NC(=O)Nc2ccc(C)c(S(=O)(=O)Nc3ccc4c(O)ccc(S(=O)(=O)O)c4c3)c2)cc1S(=O)(=O)Nc1ccc2c(O)ccc(S(=O)(=O)O)c2c1
InChIInChI=1S/C35H30N4O13S4/c1-19-3-5-21(17-33(19)53(43,44)38-23-7-9-25-27(15-23)31(55(47,48)49)13-11-29(25)40)36-35(42)37-22-6-4-20(2)34(18-22)54(45,46)39-24-8-10-26-28(16-24)32(56(50,51)52)14-12-30(26)41/h3-18,38-41H,1-2H3,(H2,36,37,42)(H,47,48,49)(H,50,51,52)
InChIKeyVZHMDYUGUKPLEH-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 4-hydroxy-7-[[5-[[3-[(5-hydroxy-8-sulfonaphthalen-2-yl)sulfamoyl]-4-methylphenyl]carbamoylamino]-2-methylphenyl]sulfonylamino]naphthalene-1-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

7-hydroxy-3-[[5-[[3-[(6-hydroxy-4-sulfonaphthalen-2-yl)sulfamoyl]-4-methylphenyl]carbamoylamino]-2-methylphenyl]sulfonylamino]naphthalene-1-sulfonic acid
CID 88674163
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
5-hydroxy-1-[[4-[[4-[(5-hydroxy-2-sulfonaphthalen-1-yl)sulfamoyl]phenyl]carbamoylamino]phenyl]sulfonylamino]naphthalene-2-sulfonic acid
CID 23314378
1-[3-[(4-chlorophenyl)sulfamoyl]-4-methylphenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 90101637
N-[3-[(4-bromophenyl)sulfamoyl]-4-methylphenyl]-2-methylpropanamide
CID 25342391
CID 173448929
CID 173448929
1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfamoyl)-4-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 90102064
(2R)-2-methyl-N-[4-methyl-3-[(3-methylphenyl)sulfamoyl]phenyl]butanamide
CID 35678664
2-methyl-N-[4-methyl-3-[(3-methylphenyl)sulfamoyl]phenyl]butanamide
CID 42940924

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-7-[[5-[[3-[(5-hydroxy-8-sulfonaphthalen-2-yl)sulfamoyl]-4-methylphenyl]carbamoylamino]-2-methylphenyl]sulfonylamino]naphthalene-1-sulfonic acid?
The IUPAC name of 4-hydroxy-7-[[5-[[3-[(5-hydroxy-8-sulfonaphthalen-2-yl)sulfamoyl]-4-methylphenyl]carbamoylamino]-2-methylphenyl]sulfonylamino]naphthalene-1-sulfonic acid (CID 88674189) is 4-hydroxy-7-[[5-[[3-[(5-hydroxy-8-sulfonaphthalen-2-yl)sulfamoyl]-4-methylphenyl]carbamoylamino]-2-methylphenyl]sulfonylamino]naphthalene-1-sulfonic acid.
What is the SMILES notation for 4-hydroxy-7-[[5-[[3-[(5-hydroxy-8-sulfonaphthalen-2-yl)sulfamoyl]-4-methylphenyl]carbamoylamino]-2-methylphenyl]sulfonylamino]naphthalene-1-sulfonic acid?
The canonical SMILES for 4-hydroxy-7-[[5-[[3-[(5-hydroxy-8-sulfonaphthalen-2-yl)sulfamoyl]-4-methylphenyl]carbamoylamino]-2-methylphenyl]sulfonylamino]naphthalene-1-sulfonic acid is Cc1ccc(NC(=O)Nc2ccc(C)c(S(=O)(=O)Nc3ccc4c(O)ccc(S(=O)(=O)O)c4c3)c2)cc1S(=O)(=O)Nc1ccc2c(O)ccc(S(=O)(=O)O)c2c1.
What is the InChIKey of 4-hydroxy-7-[[5-[[3-[(5-hydroxy-8-sulfonaphthalen-2-yl)sulfamoyl]-4-methylphenyl]carbamoylamino]-2-methylphenyl]sulfonylamino]naphthalene-1-sulfonic acid?
The InChIKey is VZHMDYUGUKPLEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30N4O13S4/c1-19-3-5-21(17-33(19)53(43,44)38-23-7-9-25-27(15-23)31(55(47,48)49)13-11-29(25)40)36-35(42)37-22-6-4-20(2)34(18-22)54(45,46)39-24-8-10-26-28(16-24)32(56(50,51)52)14-12-30(26)41/h3-18,38-41H,1-2H3,(H2,36,37,42)(H,47,48,49)(H,50,51,52).
What are the key properties of 4-hydroxy-7-[[5-[[3-[(5-hydroxy-8-sulfonaphthalen-2-yl)sulfamoyl]-4-methylphenyl]carbamoylamino]-2-methylphenyl]sulfonylamino]naphthalene-1-sulfonic acid?
4-hydroxy-7-[[5-[[3-[(5-hydroxy-8-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 4-hydroxy-7-[[5-[[3-[(5-hydroxy-8-sulfonaphthalen-2-yl)sulfamoyl]-4-methylphenyl]carbamoylamino]-2-methylphenyl]sulfonylamino]naphthalene-1-sulfonic acid is sourced from PubChem (CID 88674189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).