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

C33H26N4O13S4 — CID 23314384

IUPAC7-hydroxy-8-[[3-[[3-[(2-hydroxy-7-sulfonaphthalen-1-yl)sulfamoyl]phenyl]carbamoylamino]phenyl]sulfonylamino]naphthalene-2-sulfonic acid
SMILESO=C(Nc1cccc(S(=O)(=O)Nc2c(O)ccc3ccc(S(=O)(=O)O)cc23)c1)Nc1cccc(S(=O)(=O)Nc2c(O)ccc3ccc(S(=O)(=O)O)cc23)c1
InChIInChI=1S/C33H26N4O13S4/c38-29-13-9-19-7-11-25(53(45,46)47)17-27(19)31(29)36-51(41,42)23-5-1-3-21(15-23)34-33(40)35-22-4-2-6-24(16-22)52(43,44)37-32-28-18-26(54(48,49)50)12-8-20(28)10-14-30(32)39/h1-18,36-39H,(H2,34,35,40)(H,45,46,47)(H,48,49,50)
InChIKeyNOVQISBBBITILG-UHFFFAOYSA-N
MW814.85 g/mol
LogP5.14
Rot. Bonds10

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

7-hydroxy-8-[[3-[[3-[(2-hydroxy-7-sulfonaphthalen-1-yl)sulfamoyl]phenyl]carbamoylamino]phenyl]sulfonylamino]naphthalene-2-sulfonic acid (PubChem CID 23314384) has the molecular formula C33H26N4O13S4 and a molecular weight of 814.85 g/mol. Its IUPAC name is 7-hydroxy-8-[[3-[[3-[(2-hydroxy-7-sulfonaphthalen-1-yl)sulfamoyl]phenyl]carbamoylamino]phenyl]sulfonylamino]naphthalene-2-sulfonic acid.

Molecular Properties

Compound Name7-hydroxy-8-[[3-[[3-[(2-hydroxy-7-sulfonaphthalen-1-yl)sulfamoyl]phenyl]carbamoylamino]phenyl]sulfonylamino]naphthalene-2-sulfonic acid
PubChem CID23314384
Molecular FormulaC33H26N4O13S4
Molecular Weight814.85 g/mol
Exact Mass814.04
IUPAC Name7-hydroxy-8-[[3-[[3-[(2-hydroxy-7-sulfonaphthalen-1-yl)sulfamoyl]phenyl]carbamoylamino]phenyl]sulfonylamino]naphthalene-2-sulfonic acid
SMILESO=C(Nc1cccc(S(=O)(=O)Nc2c(O)ccc3ccc(S(=O)(=O)O)cc23)c1)Nc1cccc(S(=O)(=O)Nc2c(O)ccc3ccc(S(=O)(=O)O)cc23)c1
InChIInChI=1S/C33H26N4O13S4/c38-29-13-9-19-7-11-25(53(45,46)47)17-27(19)31(29)36-51(41,42)23-5-1-3-21(15-23)34-33(40)35-22-4-2-6-24(16-22)52(43,44)37-32-28-18-26(54(48,49)50)12-8-20(28)10-14-30(32)39/h1-18,36-39H,(H2,34,35,40)(H,45,46,47)(H,48,49,50)
InChIKeyNOVQISBBBITILG-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': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 7-hydroxy-8-[[3-[[3-[(2-hydroxy-7-sulfonaphthalen-1-yl)sulfamoyl]phenyl]carbamoylamino]phenyl]sulfonylamino]naphthalene-2-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

4-hydroxy-7-[[3-[[3-[(5-hydroxy-7-sulfonaphthalen-2-yl)sulfamoyl]phenyl]carbamoylamino]phenyl]sulfonylamino]naphthalene-2-sulfonic acid
CID 54097080
8-hydroxy-7-[[4-[[4-[(1-hydroxy-7-sulfonaphthalen-2-yl)sulfamoyl]phenyl]carbamoylamino]phenyl]sulfonylamino]naphthalene-2-sulfonic acid
CID 23314479
3-[(6,8-dihydroxy-5-methylnaphthalen-2-yl)sulfonylamino]benzenesulfonic acid
CID 21022709
3-[(5-hydroxy-6-methylnaphthalen-2-yl)sulfonylamino]benzenesulfonic acid
CID 21022707
8-hydroxy-5-[[4-[[4-[(4-hydroxy-6-sulfonaphthalen-1-yl)sulfamoyl]phenyl]carbamoylamino]phenyl]sulfonylamino]naphthalene-2-sulfonic acid
CID 23314360
trisodium;3-[[7-[[7-[(3-sulfonatophenyl)sulfamoyl]naphthalen-2-yl]carbamoylamino]naphthalen-2-yl]sulfonylamino]benzenesulfonate;hydroxide
CID 11491420
CID 87937963
CID 87937963
8-[[4-methyl-3-[[3-[[3-[[2-methyl-5-[(4,6,8-trisulfonaphthalen-1-yl)sulfamoyl]phenyl]sulfamoyl]phenyl]carbamoylamino]phenyl]sulfonylamino]phenyl]sulfonylamino]naphthalene-1,3,5-trisulfonic acid
CID 23335188
3-[(4-bromophenyl)carbamoylamino]benzenesulfonic acid
CID 108869199
4-hydroxy-7-[[4-[[4-[(5-hydroxy-7-sulfonaphthalen-2-yl)sulfamoyl]phenyl]carbamoylamino]phenyl]sulfonylamino]naphthalene-2-sulfonic acid
CID 88674250
3-[(2,3-dimethylquinoxalin-6-yl)carbamoylamino]benzenesulfonic acid
CID 108885439
6-hydroxy-5-[[3-[[2-[3-[(2-hydroxy-6-sulfonaphthalen-1-yl)carbamoyl]anilino]-2-oxoacetyl]amino]benzoyl]amino]naphthalene-2-sulfonic acid
CID 23312732

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-8-[[3-[[3-[(2-hydroxy-7-sulfonaphthalen-1-yl)sulfamoyl]phenyl]carbamoylamino]phenyl]sulfonylamino]naphthalene-2-sulfonic acid?
The IUPAC name of 7-hydroxy-8-[[3-[[3-[(2-hydroxy-7-sulfonaphthalen-1-yl)sulfamoyl]phenyl]carbamoylamino]phenyl]sulfonylamino]naphthalene-2-sulfonic acid (CID 23314384) is 7-hydroxy-8-[[3-[[3-[(2-hydroxy-7-sulfonaphthalen-1-yl)sulfamoyl]phenyl]carbamoylamino]phenyl]sulfonylamino]naphthalene-2-sulfonic acid.
What is the SMILES notation for 7-hydroxy-8-[[3-[[3-[(2-hydroxy-7-sulfonaphthalen-1-yl)sulfamoyl]phenyl]carbamoylamino]phenyl]sulfonylamino]naphthalene-2-sulfonic acid?
The canonical SMILES for 7-hydroxy-8-[[3-[[3-[(2-hydroxy-7-sulfonaphthalen-1-yl)sulfamoyl]phenyl]carbamoylamino]phenyl]sulfonylamino]naphthalene-2-sulfonic acid is O=C(Nc1cccc(S(=O)(=O)Nc2c(O)ccc3ccc(S(=O)(=O)O)cc23)c1)Nc1cccc(S(=O)(=O)Nc2c(O)ccc3ccc(S(=O)(=O)O)cc23)c1.
What is the InChIKey of 7-hydroxy-8-[[3-[[3-[(2-hydroxy-7-sulfonaphthalen-1-yl)sulfamoyl]phenyl]carbamoylamino]phenyl]sulfonylamino]naphthalene-2-sulfonic acid?
The InChIKey is NOVQISBBBITILG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26N4O13S4/c38-29-13-9-19-7-11-25(53(45,46)47)17-27(19)31(29)36-51(41,42)23-5-1-3-21(15-23)34-33(40)35-22-4-2-6-24(16-22)52(43,44)37-32-28-18-26(54(48,49)50)12-8-20(28)10-14-30(32)39/h1-18,36-39H,(H2,34,35,40)(H,45,46,47)(H,48,49,50).
What are the key properties of 7-hydroxy-8-[[3-[[3-[(2-hydroxy-7-sulfonaphthalen-1-yl)sulfamoyl]phenyl]carbamoylamino]phenyl]sulfonylamino]naphthalene-2-sulfonic acid?
7-hydroxy-8-[[3-[[3-[(2-hydroxy-7-sulfonaphthalen-1-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 7-hydroxy-8-[[3-[[3-[(2-hydroxy-7-sulfonaphthalen-1-yl)sulfamoyl]phenyl]carbamoylamino]phenyl]sulfonylamino]naphthalene-2-sulfonic acid is sourced from PubChem (CID 23314384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).