3-[3-(methanesulfonamido)propyl-(3-sulfopropyl)amino]propane-1-sulfonic acid

C10H24N2O8S3 — CID 58792545

IUPAC3-[3-(methanesulfonamido)propyl-(3-sulfopropyl)amino]propane-1-sulfonic acid
SMILESCS(=O)(=O)NCCCN(CCCS(=O)(=O)O)CCCS(=O)(=O)O
InChIInChI=1S/C10H24N2O8S3/c1-21(13,14)11-5-2-6-12(7-3-9-22(15,16)17)8-4-10-23(18,19)20/h11H,2-10H2,1H3,(H,15,16,17)(H,18,19,20)
InChIKeyGLOQHRNZZQHDMA-UHFFFAOYSA-N
MW396.51 g/mol
LogP-1.22
Rot. Bonds13

About 3-[3-(methanesulfonamido)propyl-(3-sulfopropyl)amino]propane-1-sulfonic acid

3-[3-(methanesulfonamido)propyl-(3-sulfopropyl)amino]propane-1-sulfonic acid (PubChem CID 58792545) has the molecular formula C10H24N2O8S3 and a molecular weight of 396.51 g/mol. Its IUPAC name is 3-[3-(methanesulfonamido)propyl-(3-sulfopropyl)amino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[3-(methanesulfonamido)propyl-(3-sulfopropyl)amino]propane-1-sulfonic acid
PubChem CID58792545
Molecular FormulaC10H24N2O8S3
Molecular Weight396.51 g/mol
Exact Mass396.07
IUPAC Name3-[3-(methanesulfonamido)propyl-(3-sulfopropyl)amino]propane-1-sulfonic acid
SMILESCS(=O)(=O)NCCCN(CCCS(=O)(=O)O)CCCS(=O)(=O)O
InChIInChI=1S/C10H24N2O8S3/c1-21(13,14)11-5-2-6-12(7-3-9-22(15,16)17)8-4-10-23(18,19)20/h11H,2-10H2,1H3,(H,15,16,17)(H,18,19,20)
InChIKeyGLOQHRNZZQHDMA-UHFFFAOYSA-N
XLogP-1.22
TPSA158.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 5-1.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 3-[3-(methanesulfonamido)propyl-(3-sulfopropyl)amino]propane-1-sulfonic acid?
The IUPAC name of 3-[3-(methanesulfonamido)propyl-(3-sulfopropyl)amino]propane-1-sulfonic acid (CID 58792545) is 3-[3-(methanesulfonamido)propyl-(3-sulfopropyl)amino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[3-(methanesulfonamido)propyl-(3-sulfopropyl)amino]propane-1-sulfonic acid?
The canonical SMILES for 3-[3-(methanesulfonamido)propyl-(3-sulfopropyl)amino]propane-1-sulfonic acid is CS(=O)(=O)NCCCN(CCCS(=O)(=O)O)CCCS(=O)(=O)O.
What is the InChIKey of 3-[3-(methanesulfonamido)propyl-(3-sulfopropyl)amino]propane-1-sulfonic acid?
The InChIKey is GLOQHRNZZQHDMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H24N2O8S3/c1-21(13,14)11-5-2-6-12(7-3-9-22(15,16)17)8-4-10-23(18,19)20/h11H,2-10H2,1H3,(H,15,16,17)(H,18,19,20).
What are the key properties of 3-[3-(methanesulfonamido)propyl-(3-sulfopropyl)amino]propane-1-sulfonic acid?
3-[3-(methanesulfonamido)propyl-(3-sulfopropyl)amino]propane-1-sulfonic acid has a molecular weight of 396.51 g/mol, XLogP of -1.22, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(methanesulfonamido)propyl-(3-sulfopropyl)amino]propane-1-sulfonic acid is sourced from PubChem (CID 58792545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).