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

C33H26N4O13S4 — CID 54097080

IUPAC4-hydroxy-7-[[3-[[3-[(5-hydroxy-7-sulfonaphthalen-2-yl)sulfamoyl]phenyl]carbamoylamino]phenyl]sulfonylamino]naphthalene-2-sulfonic acid
SMILESO=C(Nc1cccc(S(=O)(=O)Nc2ccc3c(O)cc(S(=O)(=O)O)cc3c2)c1)Nc1cccc(S(=O)(=O)Nc2ccc3c(O)cc(S(=O)(=O)O)cc3c2)c1
InChIInChI=1S/C33H26N4O13S4/c38-31-17-27(53(45,46)47)13-19-11-23(7-9-29(19)31)36-51(41,42)25-5-1-3-21(15-25)34-33(40)35-22-4-2-6-26(16-22)52(43,44)37-24-8-10-30-20(12-24)14-28(18-32(30)39)54(48,49)50/h1-18,36-39H,(H2,34,35,40)(H,45,46,47)(H,48,49,50)
InChIKeyMXWJZYGLFVZSQN-UHFFFAOYSA-N
MW814.85 g/mol
LogP5.14
Rot. Bonds10

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

4-hydroxy-7-[[3-[[3-[(5-hydroxy-7-sulfonaphthalen-2-yl)sulfamoyl]phenyl]carbamoylamino]phenyl]sulfonylamino]naphthalene-2-sulfonic acid (PubChem CID 54097080) has the molecular formula C33H26N4O13S4 and a molecular weight of 814.85 g/mol. Its IUPAC name is 4-hydroxy-7-[[3-[[3-[(5-hydroxy-7-sulfonaphthalen-2-yl)sulfamoyl]phenyl]carbamoylamino]phenyl]sulfonylamino]naphthalene-2-sulfonic acid.

Molecular Properties

Compound Name4-hydroxy-7-[[3-[[3-[(5-hydroxy-7-sulfonaphthalen-2-yl)sulfamoyl]phenyl]carbamoylamino]phenyl]sulfonylamino]naphthalene-2-sulfonic acid
PubChem CID54097080
Molecular FormulaC33H26N4O13S4
Molecular Weight814.85 g/mol
Exact Mass814.04
IUPAC Name4-hydroxy-7-[[3-[[3-[(5-hydroxy-7-sulfonaphthalen-2-yl)sulfamoyl]phenyl]carbamoylamino]phenyl]sulfonylamino]naphthalene-2-sulfonic acid
SMILESO=C(Nc1cccc(S(=O)(=O)Nc2ccc3c(O)cc(S(=O)(=O)O)cc3c2)c1)Nc1cccc(S(=O)(=O)Nc2ccc3c(O)cc(S(=O)(=O)O)cc3c2)c1
InChIInChI=1S/C33H26N4O13S4/c38-31-17-27(53(45,46)47)13-19-11-23(7-9-29(19)31)36-51(41,42)25-5-1-3-21(15-25)34-33(40)35-22-4-2-6-26(16-22)52(43,44)37-24-8-10-30-20(12-24)14-28(18-32(30)39)54(48,49)50/h1-18,36-39H,(H2,34,35,40)(H,45,46,47)(H,48,49,50)
InChIKeyMXWJZYGLFVZSQN-UHFFFAOYSA-N
XLogP5.14
TPSA282.67 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500814.85
LogP ≤ 55.14
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

4-hydroxy-7-[[4-[[4-[(5-hydroxy-7-sulfonaphthalen-2-yl)sulfamoyl]phenyl]carbamoylamino]phenyl]sulfonylamino]naphthalene-2-sulfonic acid
CID 88674250
sodium 4-hydroxy-7-[(5-hydroxy-7-sulfonaphthalen-2-yl)carbamoylamino]naphthalene-2-sulfonic acid
CID 54608541
7-hydroxy-8-[[3-[[3-[(2-hydroxy-7-sulfonaphthalen-1-yl)sulfamoyl]phenyl]carbamoylamino]phenyl]sulfonylamino]naphthalene-2-sulfonic acid
CID 23314384
trisodium;3-[[7-[[7-[(3-sulfonatophenyl)sulfamoyl]naphthalen-2-yl]carbamoylamino]naphthalen-2-yl]sulfonylamino]benzenesulfonate;hydroxide
CID 11491420
3-[(6,8-dihydroxy-5-methylnaphthalen-2-yl)sulfonylamino]benzenesulfonic acid
CID 21022709
3-[(5-hydroxy-7-sulfonaphthalen-2-yl)amino]benzoic acid
CID 15450962
3-[(5-hydroxy-6-methylnaphthalen-2-yl)sulfonylamino]benzenesulfonic acid
CID 21022707
2-[6-[(5-hydroxy-7-sulfonaphthalen-2-yl)carbamoylamino]-3-sulfonaphthalen-1-yl]oxyacetic acid
CID 22041811
3-[(4-bromophenyl)carbamoylamino]benzenesulfonic acid
CID 108869199
CID 87126465
CID 87126465
CID 87937963
CID 87937963
3-[(2,3-dimethylquinoxalin-6-yl)carbamoylamino]benzenesulfonic acid
CID 108885439

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-7-[[3-[[3-[(5-hydroxy-7-sulfonaphthalen-2-yl)sulfamoyl]phenyl]carbamoylamino]phenyl]sulfonylamino]naphthalene-2-sulfonic acid?
The IUPAC name of 4-hydroxy-7-[[3-[[3-[(5-hydroxy-7-sulfonaphthalen-2-yl)sulfamoyl]phenyl]carbamoylamino]phenyl]sulfonylamino]naphthalene-2-sulfonic acid (CID 54097080) is 4-hydroxy-7-[[3-[[3-[(5-hydroxy-7-sulfonaphthalen-2-yl)sulfamoyl]phenyl]carbamoylamino]phenyl]sulfonylamino]naphthalene-2-sulfonic acid.
What is the SMILES notation for 4-hydroxy-7-[[3-[[3-[(5-hydroxy-7-sulfonaphthalen-2-yl)sulfamoyl]phenyl]carbamoylamino]phenyl]sulfonylamino]naphthalene-2-sulfonic acid?
The canonical SMILES for 4-hydroxy-7-[[3-[[3-[(5-hydroxy-7-sulfonaphthalen-2-yl)sulfamoyl]phenyl]carbamoylamino]phenyl]sulfonylamino]naphthalene-2-sulfonic acid is O=C(Nc1cccc(S(=O)(=O)Nc2ccc3c(O)cc(S(=O)(=O)O)cc3c2)c1)Nc1cccc(S(=O)(=O)Nc2ccc3c(O)cc(S(=O)(=O)O)cc3c2)c1.
What is the InChIKey of 4-hydroxy-7-[[3-[[3-[(5-hydroxy-7-sulfonaphthalen-2-yl)sulfamoyl]phenyl]carbamoylamino]phenyl]sulfonylamino]naphthalene-2-sulfonic acid?
The InChIKey is MXWJZYGLFVZSQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26N4O13S4/c38-31-17-27(53(45,46)47)13-19-11-23(7-9-29(19)31)36-51(41,42)25-5-1-3-21(15-25)34-33(40)35-22-4-2-6-26(16-22)52(43,44)37-24-8-10-30-20(12-24)14-28(18-32(30)39)54(48,49)50/h1-18,36-39H,(H2,34,35,40)(H,45,46,47)(H,48,49,50).
What are the key properties of 4-hydroxy-7-[[3-[[3-[(5-hydroxy-7-sulfonaphthalen-2-yl)sulfamoyl]phenyl]carbamoylamino]phenyl]sulfonylamino]naphthalene-2-sulfonic acid?
4-hydroxy-7-[[3-[[3-[(5-hydroxy-7-sulfonaphthalen-2-yl)sulfamoyl]phenyl]carbamoylamino]phenyl]sulfonylamino]naphthalene-2-sulfonic acid has a molecular weight of 814.85 g/mol, XLogP of 5.14, 10 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-7-[[3-[[3-[(5-hydroxy-7-sulfonaphthalen-2-yl)sulfamoyl]phenyl]carbamoylamino]phenyl]sulfonylamino]naphthalene-2-sulfonic acid is sourced from PubChem (CID 54097080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).