5-[[4-chloro-5,7-bis[(3,5-disulfophenyl)sulfamoyl]naphthalen-1-yl]sulfonylamino]benzene-1,3-disulfonic acid

C28H22ClN3O24S9 — CID 54292180

IUPAC5-[[4-chloro-5,7-bis[(3,5-disulfophenyl)sulfamoyl]naphthalen-1-yl]sulfonylamino]benzene-1,3-disulfonic acid
SMILESO=S(=O)(O)c1cc(NS(=O)(=O)c2cc(S(=O)(=O)Nc3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c3)c3c(Cl)ccc(S(=O)(=O)Nc4cc(S(=O)(=O)O)cc(S(=O)(=O)O)c4)c3c2)cc(S(=O)(=O)O)c1
InChIInChI=1S/C28H22ClN3O24S9/c29-25-1-2-26(58(35,36)31-15-5-20(62(45,46)47)10-21(6-15)63(48,49)50)24-12-17(57(33,34)30-14-3-18(60(39,40)41)9-19(4-14)61(42,43)44)13-27(28(24)25)59(37,38)32-16-7-22(64(51,52)53)11-23(8-16)65(54,55)56/h1-13,30-32H,(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)
InChIKeyRYHAFVQTMGEHAY-UHFFFAOYSA-N
MW1108.54 g/mol
LogP1.38
Rot. Bonds15

About 5-[[4-chloro-5,7-bis[(3,5-disulfophenyl)sulfamoyl]naphthalen-1-yl]sulfonylamino]benzene-1,3-disulfonic acid

5-[[4-chloro-5,7-bis[(3,5-disulfophenyl)sulfamoyl]naphthalen-1-yl]sulfonylamino]benzene-1,3-disulfonic acid (PubChem CID 54292180) has the molecular formula C28H22ClN3O24S9 and a molecular weight of 1108.54 g/mol. Its IUPAC name is 5-[[4-chloro-5,7-bis[(3,5-disulfophenyl)sulfamoyl]naphthalen-1-yl]sulfonylamino]benzene-1,3-disulfonic acid.

Molecular Properties

Compound Name5-[[4-chloro-5,7-bis[(3,5-disulfophenyl)sulfamoyl]naphthalen-1-yl]sulfonylamino]benzene-1,3-disulfonic acid
PubChem CID54292180
Molecular FormulaC28H22ClN3O24S9
Molecular Weight1108.54 g/mol
Exact Mass1106.78
IUPAC Name5-[[4-chloro-5,7-bis[(3,5-disulfophenyl)sulfamoyl]naphthalen-1-yl]sulfonylamino]benzene-1,3-disulfonic acid
SMILESO=S(=O)(O)c1cc(NS(=O)(=O)c2cc(S(=O)(=O)Nc3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c3)c3c(Cl)ccc(S(=O)(=O)Nc4cc(S(=O)(=O)O)cc(S(=O)(=O)O)c4)c3c2)cc(S(=O)(=O)O)c1
InChIInChI=1S/C28H22ClN3O24S9/c29-25-1-2-26(58(35,36)31-15-5-20(62(45,46)47)10-21(6-15)63(48,49)50)24-12-17(57(33,34)30-14-3-18(60(39,40)41)9-19(4-14)61(42,43)44)13-27(28(24)25)59(37,38)32-16-7-22(64(51,52)53)11-23(8-16)65(54,55)56/h1-13,30-32H,(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)
InChIKeyRYHAFVQTMGEHAY-UHFFFAOYSA-N
XLogP1.38
TPSA464.73 Ų
H-Bond Donors9
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001108.54
LogP ≤ 51.38
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 5-[[4-chloro-5,7-bis[(3,5-disulfophenyl)sulfamoyl]naphthalen-1-yl]sulfonylamino]benzene-1,3-disulfonic 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

5-[[4,5,7-tris[(3,5-dicarboxyphenyl)sulfamoyl]naphthalen-2-yl]sulfonylamino]benzene-1,3-dicarboxylic acid
CID 57015804
7-hydroxy-1-N,3-N-bis(3,4,5-trichlorophenyl)naphthalene-1,3-disulfonamide
CID 86634480
5-[[4,6,8-tris[(3,4,5-tricarboxyphenyl)sulfamoyl]naphthalen-2-yl]sulfonylamino]benzene-1,2,3-tricarboxylic acid
CID 54405155
8-(methylamino)naphthalene-1,3,5-trisulfonic acid
CID 129203835
8-[(3-aminophenyl)sulfonylamino]naphthalene-1,3,5-trisulfonic acid
CID 23332445
4-(benzenesulfonamido)-5-hydroxynaphthalene-1,7-disulfonic acid
CID 19366271
4-[(4-amino-2,5-dichlorophenyl)sulfonylamino]benzenesulfonic acid;methane
CID 21401196
trisodium;8-aminonaphthalene-1,3,5-trisulfonic acid;hydride
CID 173300680
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-chloro-N-(3,5-dichloro-4-hydroxyphenyl)benzenesulfonamide
CID 82885473
N-(3-aminophenyl)-4-chloronaphthalene-1-sulfonamide
CID 67893138
5-hydroxy-4-(methanesulfonamido)naphthalene-1,7-disulfonic acid
CID 19366275

Frequently Asked Questions

What is the IUPAC name of 5-[[4-chloro-5,7-bis[(3,5-disulfophenyl)sulfamoyl]naphthalen-1-yl]sulfonylamino]benzene-1,3-disulfonic acid?
The IUPAC name of 5-[[4-chloro-5,7-bis[(3,5-disulfophenyl)sulfamoyl]naphthalen-1-yl]sulfonylamino]benzene-1,3-disulfonic acid (CID 54292180) is 5-[[4-chloro-5,7-bis[(3,5-disulfophenyl)sulfamoyl]naphthalen-1-yl]sulfonylamino]benzene-1,3-disulfonic acid.
What is the SMILES notation for 5-[[4-chloro-5,7-bis[(3,5-disulfophenyl)sulfamoyl]naphthalen-1-yl]sulfonylamino]benzene-1,3-disulfonic acid?
The canonical SMILES for 5-[[4-chloro-5,7-bis[(3,5-disulfophenyl)sulfamoyl]naphthalen-1-yl]sulfonylamino]benzene-1,3-disulfonic acid is O=S(=O)(O)c1cc(NS(=O)(=O)c2cc(S(=O)(=O)Nc3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c3)c3c(Cl)ccc(S(=O)(=O)Nc4cc(S(=O)(=O)O)cc(S(=O)(=O)O)c4)c3c2)cc(S(=O)(=O)O)c1.
What is the InChIKey of 5-[[4-chloro-5,7-bis[(3,5-disulfophenyl)sulfamoyl]naphthalen-1-yl]sulfonylamino]benzene-1,3-disulfonic acid?
The InChIKey is RYHAFVQTMGEHAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClN3O24S9/c29-25-1-2-26(58(35,36)31-15-5-20(62(45,46)47)10-21(6-15)63(48,49)50)24-12-17(57(33,34)30-14-3-18(60(39,40)41)9-19(4-14)61(42,43)44)13-27(28(24)25)59(37,38)32-16-7-22(64(51,52)53)11-23(8-16)65(54,55)56/h1-13,30-32H,(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56).
What are the key properties of 5-[[4-chloro-5,7-bis[(3,5-disulfophenyl)sulfamoyl]naphthalen-1-yl]sulfonylamino]benzene-1,3-disulfonic acid?
5-[[4-chloro-5,7-bis[(3,5-disulfophenyl)sulfamoyl]naphthalen-1-yl]sulfonylamino]benzene-1,3-disulfonic acid has a molecular weight of 1108.54 g/mol, XLogP of 1.38, 15 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-chloro-5,7-bis[(3,5-disulfophenyl)sulfamoyl]naphthalen-1-yl]sulfonylamino]benzene-1,3-disulfonic acid is sourced from PubChem (CID 54292180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).