Bis(2,4-dichloro-5-sulfamoylbenzoic acid);ethane-1,2-diamine

C₁₆H₁₈Cl₄N₄O₈S₂ — CID 50942703

About Bis(2,4-dichloro-5-sulfamoylbenzoic acid);ethane-1,2-diamine

Bis(2,4-dichloro-5-sulfamoylbenzoic acid);ethane-1,2-diamine (PubChem CID 50942703) has the molecular formula C₁₆H₁₈Cl₄N₄O₈S₂ and a molecular weight of 600.29 g/mol. Its IUPAC name is bis(2,4-dichloro-5-sulfamoylbenzoic acid);ethane-1,2-diamine.

Molecular Properties

• Compound Name: Bis(2,4-dichloro-5-sulfamoylbenzoic acid);ethane-1,2-diamine
• PubChem CID: 50942703
• Molecular Formula: C₁₆H₁₈Cl₄N₄O₈S₂
• Molecular Weight: 600.29 g/mol
• Exact Mass: 597.93
• IUPAC Name: bis(2,4-dichloro-5-sulfamoylbenzoic acid);ethane-1,2-diamine
• SMILES: NCCN.NS(=O)(=O)c1cc(C(=O)O)c(Cl)cc1Cl.NS(=O)(=O)c1cc(C(=O)O)c(Cl)cc1Cl
• InChI: InChI=1S/2C7H5Cl2NO4S.C2H8N2/c2*8-4-2-5(9)6(15(10,13)14)1-3(4)7(11)12;3-1-2-4/h2*1-2H,(H,11,12)(H2,10,13,14);1-4H2
• InChIKey: HUBXWUDJPGVEOP-UHFFFAOYSA-N
• XLogP: 1.58
• TPSA: 246.96 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.29
LogP ≤ 5	1.58
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of Bis(2,4-dichloro-5-sulfamoylbenzoic acid);ethane-1,2-diamine?

The IUPAC name of Bis(2,4-dichloro-5-sulfamoylbenzoic acid);ethane-1,2-diamine (CID 50942703) is bis(2,4-dichloro-5-sulfamoylbenzoic acid);ethane-1,2-diamine.

What is the SMILES notation for Bis(2,4-dichloro-5-sulfamoylbenzoic acid);ethane-1,2-diamine?

The canonical SMILES for Bis(2,4-dichloro-5-sulfamoylbenzoic acid);ethane-1,2-diamine is NCCN.NS(=O)(=O)c1cc(C(=O)O)c(Cl)cc1Cl.NS(=O)(=O)c1cc(C(=O)O)c(Cl)cc1Cl.

What is the InChIKey of Bis(2,4-dichloro-5-sulfamoylbenzoic acid);ethane-1,2-diamine?

The InChIKey is HUBXWUDJPGVEOP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H5Cl2NO4S.C2H8N2/c2*8-4-2-5(9)6(15(10,13)14)1-3(4)7(11)12;3-1-2-4/h2*1-2H,(H,11,12)(H2,10,13,14);1-4H2.

What are the key properties of Bis(2,4-dichloro-5-sulfamoylbenzoic acid);ethane-1,2-diamine?

Bis(2,4-dichloro-5-sulfamoylbenzoic acid);ethane-1,2-diamine has a molecular weight of 600.29 g/mol, XLogP of 1.58, 5 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for Bis(2,4-dichloro-5-sulfamoylbenzoic acid);ethane-1,2-diamine is sourced from PubChem (CID 50942703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 50942703 — identifiers, structure, computed properties (public domain)

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