4-[3-(methanesulfonamido)propyl-(2-methoxyethyl)amino]butane-1-sulfonic acid

C11H26N2O6S2 — CID 58659876

IUPAC4-[3-(methanesulfonamido)propyl-(2-methoxyethyl)amino]butane-1-sulfonic acid
SMILESCOCCN(CCCCS(=O)(=O)O)CCCNS(C)(=O)=O
InChIInChI=1S/C11H26N2O6S2/c1-19-10-9-13(7-3-4-11-21(16,17)18)8-5-6-12-20(2,14)15/h12H,3-11H2,1-2H3,(H,16,17,18)
InChIKeyWSRZBJDXPMLIEX-UHFFFAOYSA-N
MW346.47 g/mol
LogP-0.46
Rot. Bonds13

About 4-[3-(methanesulfonamido)propyl-(2-methoxyethyl)amino]butane-1-sulfonic acid

4-[3-(methanesulfonamido)propyl-(2-methoxyethyl)amino]butane-1-sulfonic acid (PubChem CID 58659876) has the molecular formula C11H26N2O6S2 and a molecular weight of 346.47 g/mol. Its IUPAC name is 4-[3-(methanesulfonamido)propyl-(2-methoxyethyl)amino]butane-1-sulfonic acid.

Molecular Properties

Compound Name4-[3-(methanesulfonamido)propyl-(2-methoxyethyl)amino]butane-1-sulfonic acid
PubChem CID58659876
Molecular FormulaC11H26N2O6S2
Molecular Weight346.47 g/mol
Exact Mass346.12
IUPAC Name4-[3-(methanesulfonamido)propyl-(2-methoxyethyl)amino]butane-1-sulfonic acid
SMILESCOCCN(CCCCS(=O)(=O)O)CCCNS(C)(=O)=O
InChIInChI=1S/C11H26N2O6S2/c1-19-10-9-13(7-3-4-11-21(16,17)18)8-5-6-12-20(2,14)15/h12H,3-11H2,1-2H3,(H,16,17,18)
InChIKeyWSRZBJDXPMLIEX-UHFFFAOYSA-N
XLogP-0.46
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 5-0.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(methanesulfonamido)propyl-(2-methoxyethyl)amino]butane-1-sulfonic acid?
The IUPAC name of 4-[3-(methanesulfonamido)propyl-(2-methoxyethyl)amino]butane-1-sulfonic acid (CID 58659876) is 4-[3-(methanesulfonamido)propyl-(2-methoxyethyl)amino]butane-1-sulfonic acid.
What is the SMILES notation for 4-[3-(methanesulfonamido)propyl-(2-methoxyethyl)amino]butane-1-sulfonic acid?
The canonical SMILES for 4-[3-(methanesulfonamido)propyl-(2-methoxyethyl)amino]butane-1-sulfonic acid is COCCN(CCCCS(=O)(=O)O)CCCNS(C)(=O)=O.
What is the InChIKey of 4-[3-(methanesulfonamido)propyl-(2-methoxyethyl)amino]butane-1-sulfonic acid?
The InChIKey is WSRZBJDXPMLIEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H26N2O6S2/c1-19-10-9-13(7-3-4-11-21(16,17)18)8-5-6-12-20(2,14)15/h12H,3-11H2,1-2H3,(H,16,17,18).
What are the key properties of 4-[3-(methanesulfonamido)propyl-(2-methoxyethyl)amino]butane-1-sulfonic acid?
4-[3-(methanesulfonamido)propyl-(2-methoxyethyl)amino]butane-1-sulfonic acid has a molecular weight of 346.47 g/mol, XLogP of -0.46, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(methanesulfonamido)propyl-(2-methoxyethyl)amino]butane-1-sulfonic acid is sourced from PubChem (CID 58659876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).