disodium 4-{[6-oxo-6-(4-sulfonothioatoanilino)hexanoyl]amino}benzenesulfonothioate

C18H20N2Na2O6S4 — CID 126960837

IUPAC—
SMILESO=C(CCCCC(=O)Nc1ccc(S(=O)(O)=S)cc1)Nc1ccc(S(=O)(O)=S)cc1.[Na].[Na]
InChIInChI=1S/C18H20N2O6S4.2Na/c21-17(19-13-5-9-15(10-6-13)29(23,24)27)3-1-2-4-18(22)20-14-7-11-16(12-8-14)30(25,26)28;;/h5-12H,1-4H2,(H,19,21)(H,20,22)(H,23,24,27)(H,25,26,28);;
InChIKeyVOGJPFOGEHZCFS-UHFFFAOYSA-N
MW534.61 g/mol
LogP2.22
Rot. Bonds9

About disodium 4-{[6-oxo-6-(4-sulfonothioatoanilino)hexanoyl]amino}benzenesulfonothioate

disodium 4-{[6-oxo-6-(4-sulfonothioatoanilino)hexanoyl]amino}benzenesulfonothioate (PubChem CID 126960837) has the molecular formula C18H20N2Na2O6S4 and a molecular weight of 534.61 g/mol.

Molecular Properties

Compound Namedisodium 4-{[6-oxo-6-(4-sulfonothioatoanilino)hexanoyl]amino}benzenesulfonothioate
PubChem CID126960837
Molecular FormulaC18H20N2Na2O6S4
Molecular Weight534.61 g/mol
Exact Mass534.00
IUPAC Name—
SMILESO=C(CCCCC(=O)Nc1ccc(S(=O)(O)=S)cc1)Nc1ccc(S(=O)(O)=S)cc1.[Na].[Na]
InChIInChI=1S/C18H20N2O6S4.2Na/c21-17(19-13-5-9-15(10-6-13)29(23,24)27)3-1-2-4-18(22)20-14-7-11-16(12-8-14)30(25,26)28;;/h5-12H,1-4H2,(H,19,21)(H,20,22)(H,23,24,27)(H,25,26,28);;
InChIKeyVOGJPFOGEHZCFS-UHFFFAOYSA-N
XLogP2.22
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.61
LogP ≤ 52.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze disodium 4-{[6-oxo-6-(4-sulfonothioatoanilino)hexanoyl]amino}benzenesulfonothioate 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

N,N'-bis[4-(acetylsulfamoyl)phenyl]hexanediamide
CID 3474503
N,N'-bis[4-(tert-butylsulfamoyl)phenyl]hexanediamide
CID 4992549
N,N'-bis[4-(prop-2-enylsulfamoyl)phenyl]nonanediamide
CID 4930373
N,N'-bis[4-(propan-2-ylsulfamoyl)phenyl]nonanediamide
CID 4924725
5-(4-methylsulfonylanilino)-5-oxopentanoic acid
CID 43397158
N,N'-bis[4-(acetylsulfamoyl)phenyl]pentanediamide
CID 4199591
N,N'-bis[4-(dipropylsulfamoyl)phenyl]decanediamide
CID 17080128
N-[4-(4-acetamidophenyl)sulfonylphenyl]decanamide
CID 3028150
N,N'-bis[4-[bis(prop-2-enyl)sulfamoyl]phenyl]nonanediamide
CID 4924122
N-(4-methylphenyl)-4-(4-methylphenyl)sulfonylbutanamide
CID 12559254
4-amino-N-(4-ethylsulfonylphenyl)butanamide
CID 43704501
N-[4-(icosanoylamino)phenyl]icosanamide
CID 101291044

Frequently Asked Questions

What is the IUPAC name of disodium 4-{[6-oxo-6-(4-sulfonothioatoanilino)hexanoyl]amino}benzenesulfonothioate?
The IUPAC name of disodium 4-{[6-oxo-6-(4-sulfonothioatoanilino)hexanoyl]amino}benzenesulfonothioate (CID 126960837) is not available.
What is the SMILES notation for disodium 4-{[6-oxo-6-(4-sulfonothioatoanilino)hexanoyl]amino}benzenesulfonothioate?
The canonical SMILES for disodium 4-{[6-oxo-6-(4-sulfonothioatoanilino)hexanoyl]amino}benzenesulfonothioate is O=C(CCCCC(=O)Nc1ccc(S(=O)(O)=S)cc1)Nc1ccc(S(=O)(O)=S)cc1.[Na].[Na].
What is the InChIKey of disodium 4-{[6-oxo-6-(4-sulfonothioatoanilino)hexanoyl]amino}benzenesulfonothioate?
The InChIKey is VOGJPFOGEHZCFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O6S4.2Na/c21-17(19-13-5-9-15(10-6-13)29(23,24)27)3-1-2-4-18(22)20-14-7-11-16(12-8-14)30(25,26)28;;/h5-12H,1-4H2,(H,19,21)(H,20,22)(H,23,24,27)(H,25,26,28);;.
What are the key properties of disodium 4-{[6-oxo-6-(4-sulfonothioatoanilino)hexanoyl]amino}benzenesulfonothioate?
disodium 4-{[6-oxo-6-(4-sulfonothioatoanilino)hexanoyl]amino}benzenesulfonothioate has a molecular weight of 534.61 g/mol, XLogP of 2.22, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium 4-{[6-oxo-6-(4-sulfonothioatoanilino)hexanoyl]amino}benzenesulfonothioate is sourced from PubChem (CID 126960837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).