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

C33H26N4O13S4 — CID 23314380

IUPAC2-hydroxy-4-[[4-[[4-[(3-hydroxy-4-sulfonaphthalen-1-yl)sulfamoyl]phenyl]carbamoylamino]phenyl]sulfonylamino]naphthalene-1-sulfonic acid
SMILESO=C(Nc1ccc(S(=O)(=O)Nc2cc(O)c(S(=O)(=O)O)c3ccccc23)cc1)Nc1ccc(S(=O)(=O)Nc2cc(O)c(S(=O)(=O)O)c3ccccc23)cc1
InChIInChI=1S/C33H26N4O13S4/c38-29-17-27(23-5-1-3-7-25(23)31(29)53(45,46)47)36-51(41,42)21-13-9-19(10-14-21)34-33(40)35-20-11-15-22(16-12-20)52(43,44)37-28-18-30(39)32(54(48,49)50)26-8-4-2-6-24(26)28/h1-18,36-39H,(H2,34,35,40)(H,45,46,47)(H,48,49,50)
InChIKeyUEKJEQRJPDXSMY-UHFFFAOYSA-N
MW814.85 g/mol
LogP5.14
Rot. Bonds10

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

2-hydroxy-4-[[4-[[4-[(3-hydroxy-4-sulfonaphthalen-1-yl)sulfamoyl]phenyl]carbamoylamino]phenyl]sulfonylamino]naphthalene-1-sulfonic acid (PubChem CID 23314380) has the molecular formula C33H26N4O13S4 and a molecular weight of 814.85 g/mol. Its IUPAC name is 2-hydroxy-4-[[4-[[4-[(3-hydroxy-4-sulfonaphthalen-1-yl)sulfamoyl]phenyl]carbamoylamino]phenyl]sulfonylamino]naphthalene-1-sulfonic acid.

Molecular Properties

Compound Name2-hydroxy-4-[[4-[[4-[(3-hydroxy-4-sulfonaphthalen-1-yl)sulfamoyl]phenyl]carbamoylamino]phenyl]sulfonylamino]naphthalene-1-sulfonic acid
PubChem CID23314380
Molecular FormulaC33H26N4O13S4
Molecular Weight814.85 g/mol
Exact Mass814.04
IUPAC Name2-hydroxy-4-[[4-[[4-[(3-hydroxy-4-sulfonaphthalen-1-yl)sulfamoyl]phenyl]carbamoylamino]phenyl]sulfonylamino]naphthalene-1-sulfonic acid
SMILESO=C(Nc1ccc(S(=O)(=O)Nc2cc(O)c(S(=O)(=O)O)c3ccccc23)cc1)Nc1ccc(S(=O)(=O)Nc2cc(O)c(S(=O)(=O)O)c3ccccc23)cc1
InChIInChI=1S/C33H26N4O13S4/c38-29-17-27(23-5-1-3-7-25(23)31(29)53(45,46)47)36-51(41,42)21-13-9-19(10-14-21)34-33(40)35-20-11-15-22(16-12-20)52(43,44)37-28-18-30(39)32(54(48,49)50)26-8-4-2-6-24(26)28/h1-18,36-39H,(H2,34,35,40)(H,45,46,47)(H,48,49,50)
InChIKeyUEKJEQRJPDXSMY-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

8-hydroxy-5-[[4-[[4-[(4-hydroxy-6-sulfonaphthalen-1-yl)sulfamoyl]phenyl]carbamoylamino]phenyl]sulfonylamino]naphthalene-2-sulfonic acid
CID 23314360
8-hydroxy-7-[[4-[[4-[(1-hydroxy-7-sulfonaphthalen-2-yl)sulfamoyl]phenyl]carbamoylamino]phenyl]sulfonylamino]naphthalene-2-sulfonic acid
CID 23314479
5-hydroxy-1-[[4-[[4-[(5-hydroxy-2-sulfonaphthalen-1-yl)sulfamoyl]phenyl]carbamoylamino]phenyl]sulfonylamino]naphthalene-2-sulfonic acid
CID 23314378
4-[(2-hydroxyphenyl)carbamoylamino]benzenesulfonic acid
CID 108871359
4-hydroxy-7-[[4-[[4-[(5-hydroxy-7-sulfonaphthalen-2-yl)sulfamoyl]phenyl]carbamoylamino]phenyl]sulfonylamino]naphthalene-2-sulfonic acid
CID 88674250
N-[4-[[4-[(4-acetamidophenyl)sulfonylamino]-3-(2-oxopropyl)naphthalen-1-yl]sulfamoyl]phenyl]acetamide
CID 177445891
1-[2-[(4-chlorophenyl)sulfonylamino]phenyl]-3-phenylurea
CID 16615674
1-[4-[(5-chloro-2-methylphenyl)sulfamoyl]phenyl]-3-(4-chlorophenyl)urea
CID 2983994
1-[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]-3-phenylurea
CID 4171462
1-(4-methoxyphenyl)-3-[4-[(2-methylphenyl)sulfamoyl]phenyl]urea
CID 1405682
1-(4-methoxyphenyl)-3-[2-[(4-methylphenyl)sulfonylamino]phenyl]urea
CID 118386826
1-[2-(benzenesulfonamido)-4-nitrophenyl]-3-phenylurea
CID 158579862

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-[[4-[[4-[(3-hydroxy-4-sulfonaphthalen-1-yl)sulfamoyl]phenyl]carbamoylamino]phenyl]sulfonylamino]naphthalene-1-sulfonic acid?
The IUPAC name of 2-hydroxy-4-[[4-[[4-[(3-hydroxy-4-sulfonaphthalen-1-yl)sulfamoyl]phenyl]carbamoylamino]phenyl]sulfonylamino]naphthalene-1-sulfonic acid (CID 23314380) is 2-hydroxy-4-[[4-[[4-[(3-hydroxy-4-sulfonaphthalen-1-yl)sulfamoyl]phenyl]carbamoylamino]phenyl]sulfonylamino]naphthalene-1-sulfonic acid.
What is the SMILES notation for 2-hydroxy-4-[[4-[[4-[(3-hydroxy-4-sulfonaphthalen-1-yl)sulfamoyl]phenyl]carbamoylamino]phenyl]sulfonylamino]naphthalene-1-sulfonic acid?
The canonical SMILES for 2-hydroxy-4-[[4-[[4-[(3-hydroxy-4-sulfonaphthalen-1-yl)sulfamoyl]phenyl]carbamoylamino]phenyl]sulfonylamino]naphthalene-1-sulfonic acid is O=C(Nc1ccc(S(=O)(=O)Nc2cc(O)c(S(=O)(=O)O)c3ccccc23)cc1)Nc1ccc(S(=O)(=O)Nc2cc(O)c(S(=O)(=O)O)c3ccccc23)cc1.
What is the InChIKey of 2-hydroxy-4-[[4-[[4-[(3-hydroxy-4-sulfonaphthalen-1-yl)sulfamoyl]phenyl]carbamoylamino]phenyl]sulfonylamino]naphthalene-1-sulfonic acid?
The InChIKey is UEKJEQRJPDXSMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26N4O13S4/c38-29-17-27(23-5-1-3-7-25(23)31(29)53(45,46)47)36-51(41,42)21-13-9-19(10-14-21)34-33(40)35-20-11-15-22(16-12-20)52(43,44)37-28-18-30(39)32(54(48,49)50)26-8-4-2-6-24(26)28/h1-18,36-39H,(H2,34,35,40)(H,45,46,47)(H,48,49,50).
What are the key properties of 2-hydroxy-4-[[4-[[4-[(3-hydroxy-4-sulfonaphthalen-1-yl)sulfamoyl]phenyl]carbamoylamino]phenyl]sulfonylamino]naphthalene-1-sulfonic acid?
2-hydroxy-4-[[4-[[4-[(3-hydroxy-4-sulfonaphthalen-1-yl)sulfamoyl]phenyl]carbamoylamino]phenyl]sulfonylamino]naphthalene-1-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 2-hydroxy-4-[[4-[[4-[(3-hydroxy-4-sulfonaphthalen-1-yl)sulfamoyl]phenyl]carbamoylamino]phenyl]sulfonylamino]naphthalene-1-sulfonic acid is sourced from PubChem (CID 23314380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).