1-phenyl-3-[4-[4-[(3-phenyl-1,3-disulfopropyl)amino]phenyl]sulfonylanilino]propane-1,3-disulfonic acid

C30H32N2O14S5 — CID 8627

💊View drug profile → solasulfone
IUPAC1-phenyl-3-[4-[4-[(3-phenyl-1,3-disulfopropyl)amino]phenyl]sulfonylanilino]propane-1,3-disulfonic acid
SMILESO=S(=O)(c1ccc(NC(CC(c2ccccc2)S(=O)(=O)O)S(=O)(=O)O)cc1)c1ccc(NC(CC(c2ccccc2)S(=O)(=O)O)S(=O)(=O)O)cc1
InChIInChI=1S/C30H32N2O14S5/c33-47(34,25-15-11-23(12-16-25)31-29(50(41,42)43)19-27(48(35,36)37)21-7-3-1-4-8-21)26-17-13-24(14-18-26)32-30(51(44,45)46)20-28(49(38,39)40)22-9-5-2-6-10-22/h1-18,27-32H,19-20H2,(H,35,36,37)(H,38,39,40)(H,41,42,43)(H,44,45,46)
InChIKeyHCCUQCPVNVAHMV-UHFFFAOYSA-N
MW804.92 g/mol
LogP3.81
Rot. Bonds16

About 1-phenyl-3-[4-[4-[(3-phenyl-1,3-disulfopropyl)amino]phenyl]sulfonylanilino]propane-1,3-disulfonic acid

1-phenyl-3-[4-[4-[(3-phenyl-1,3-disulfopropyl)amino]phenyl]sulfonylanilino]propane-1,3-disulfonic acid (PubChem CID 8627) has the molecular formula C30H32N2O14S5 and a molecular weight of 804.92 g/mol. Its IUPAC name is 1-phenyl-3-[4-[4-[(3-phenyl-1,3-disulfopropyl)amino]phenyl]sulfonylanilino]propane-1,3-disulfonic acid.

Molecular Properties

Compound Name1-phenyl-3-[4-[4-[(3-phenyl-1,3-disulfopropyl)amino]phenyl]sulfonylanilino]propane-1,3-disulfonic acid
PubChem CID8627
Molecular FormulaC30H32N2O14S5
Molecular Weight804.92 g/mol
Exact Mass804.05
IUPAC Name1-phenyl-3-[4-[4-[(3-phenyl-1,3-disulfopropyl)amino]phenyl]sulfonylanilino]propane-1,3-disulfonic acid
SMILESO=S(=O)(c1ccc(NC(CC(c2ccccc2)S(=O)(=O)O)S(=O)(=O)O)cc1)c1ccc(NC(CC(c2ccccc2)S(=O)(=O)O)S(=O)(=O)O)cc1
InChIInChI=1S/C30H32N2O14S5/c33-47(34,25-15-11-23(12-16-25)31-29(50(41,42)43)19-27(48(35,36)37)21-7-3-1-4-8-21)26-17-13-24(14-18-26)32-30(51(44,45)46)20-28(49(38,39)40)22-9-5-2-6-10-22/h1-18,27-32H,19-20H2,(H,35,36,37)(H,38,39,40)(H,41,42,43)(H,44,45,46)
InChIKeyHCCUQCPVNVAHMV-UHFFFAOYSA-N
XLogP3.81
TPSA275.68 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500804.92
LogP ≤ 53.81
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

Solasulfone
CID 8626
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CID 141738532
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N-benzyl-4-[1-(2,5-difluorophenyl)-5-methylsulfonylpentyl]sulfonylaniline
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CID 163667243
N-[[4-[[4-(4-fluorophenyl)sulfonylanilino]methyl]cyclohexyl]methyl]propane-2-sulfonamide
CID 164029623
4-methylsulfonyl-N-(2-phenylethyl)aniline
CID 4654221
[4-(4-Aminophenyl)sulfonylanilino]-phenyl-methanesulfonic acid
CID 487901
[4-(4-Acetamidophenyl)sulfonylanilino]-phenyl-methanesulfonic acid
CID 487902
Phenyl-(4-sulfamoylanilino)methanesulfonic acid
CID 487960
[(2-Anilino-2-phenylethyl)-dimethyl-lambda4-sulfanyl] 4-methylbenzenesulfonate
CID 13109324
3-(4-Methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]-1,2-dihydroquinoline
CID 102154242

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-[4-[4-[(3-phenyl-1,3-disulfopropyl)amino]phenyl]sulfonylanilino]propane-1,3-disulfonic acid?
The IUPAC name of 1-phenyl-3-[4-[4-[(3-phenyl-1,3-disulfopropyl)amino]phenyl]sulfonylanilino]propane-1,3-disulfonic acid (CID 8627) is 1-phenyl-3-[4-[4-[(3-phenyl-1,3-disulfopropyl)amino]phenyl]sulfonylanilino]propane-1,3-disulfonic acid.
What is the SMILES notation for 1-phenyl-3-[4-[4-[(3-phenyl-1,3-disulfopropyl)amino]phenyl]sulfonylanilino]propane-1,3-disulfonic acid?
The canonical SMILES for 1-phenyl-3-[4-[4-[(3-phenyl-1,3-disulfopropyl)amino]phenyl]sulfonylanilino]propane-1,3-disulfonic acid is O=S(=O)(c1ccc(NC(CC(c2ccccc2)S(=O)(=O)O)S(=O)(=O)O)cc1)c1ccc(NC(CC(c2ccccc2)S(=O)(=O)O)S(=O)(=O)O)cc1.
What is the InChIKey of 1-phenyl-3-[4-[4-[(3-phenyl-1,3-disulfopropyl)amino]phenyl]sulfonylanilino]propane-1,3-disulfonic acid?
The InChIKey is HCCUQCPVNVAHMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O14S5/c33-47(34,25-15-11-23(12-16-25)31-29(50(41,42)43)19-27(48(35,36)37)21-7-3-1-4-8-21)26-17-13-24(14-18-26)32-30(51(44,45)46)20-28(49(38,39)40)22-9-5-2-6-10-22/h1-18,27-32H,19-20H2,(H,35,36,37)(H,38,39,40)(H,41,42,43)(H,44,45,46).
What are the key properties of 1-phenyl-3-[4-[4-[(3-phenyl-1,3-disulfopropyl)amino]phenyl]sulfonylanilino]propane-1,3-disulfonic acid?
1-phenyl-3-[4-[4-[(3-phenyl-1,3-disulfopropyl)amino]phenyl]sulfonylanilino]propane-1,3-disulfonic acid has a molecular weight of 804.92 g/mol, XLogP of 3.81, 16 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-[4-[4-[(3-phenyl-1,3-disulfopropyl)amino]phenyl]sulfonylanilino]propane-1,3-disulfonic acid is sourced from PubChem (CID 8627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).