2-hydroxy-3-[3-(methanesulfonamido)propylsulfonylamino]propane-1-sulfonic acid

C7H18N2O8S3 — CID 20769638

IUPAC2-hydroxy-3-[3-(methanesulfonamido)propylsulfonylamino]propane-1-sulfonic acid
SMILESCS(=O)(=O)NCCCS(=O)(=O)NCC(O)CS(=O)(=O)O
InChIInChI=1S/C7H18N2O8S3/c1-18(11,12)8-3-2-4-19(13,14)9-5-7(10)6-20(15,16)17/h7-10H,2-6H2,1H3,(H,15,16,17)
InChIKeyIEQRZCUEADRYLQ-UHFFFAOYSA-N
MW354.43 g/mol
LogP-2.91
Rot. Bonds10

About 2-hydroxy-3-[3-(methanesulfonamido)propylsulfonylamino]propane-1-sulfonic acid

2-hydroxy-3-[3-(methanesulfonamido)propylsulfonylamino]propane-1-sulfonic acid (PubChem CID 20769638) has the molecular formula C7H18N2O8S3 and a molecular weight of 354.43 g/mol. Its IUPAC name is 2-hydroxy-3-[3-(methanesulfonamido)propylsulfonylamino]propane-1-sulfonic acid.

Molecular Properties

Compound Name2-hydroxy-3-[3-(methanesulfonamido)propylsulfonylamino]propane-1-sulfonic acid
PubChem CID20769638
Molecular FormulaC7H18N2O8S3
Molecular Weight354.43 g/mol
Exact Mass354.02
IUPAC Name2-hydroxy-3-[3-(methanesulfonamido)propylsulfonylamino]propane-1-sulfonic acid
SMILESCS(=O)(=O)NCCCS(=O)(=O)NCC(O)CS(=O)(=O)O
InChIInChI=1S/C7H18N2O8S3/c1-18(11,12)8-3-2-4-19(13,14)9-5-7(10)6-20(15,16)17/h7-10H,2-6H2,1H3,(H,15,16,17)
InChIKeyIEQRZCUEADRYLQ-UHFFFAOYSA-N
XLogP-2.91
TPSA166.94 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 5-2.91
H-Bond Donors ≤ 54
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 2-hydroxy-3-[3-(methanesulfonamido)propylsulfonylamino]propane-1-sulfonic acid?
The IUPAC name of 2-hydroxy-3-[3-(methanesulfonamido)propylsulfonylamino]propane-1-sulfonic acid (CID 20769638) is 2-hydroxy-3-[3-(methanesulfonamido)propylsulfonylamino]propane-1-sulfonic acid.
What is the SMILES notation for 2-hydroxy-3-[3-(methanesulfonamido)propylsulfonylamino]propane-1-sulfonic acid?
The canonical SMILES for 2-hydroxy-3-[3-(methanesulfonamido)propylsulfonylamino]propane-1-sulfonic acid is CS(=O)(=O)NCCCS(=O)(=O)NCC(O)CS(=O)(=O)O.
What is the InChIKey of 2-hydroxy-3-[3-(methanesulfonamido)propylsulfonylamino]propane-1-sulfonic acid?
The InChIKey is IEQRZCUEADRYLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H18N2O8S3/c1-18(11,12)8-3-2-4-19(13,14)9-5-7(10)6-20(15,16)17/h7-10H,2-6H2,1H3,(H,15,16,17).
What are the key properties of 2-hydroxy-3-[3-(methanesulfonamido)propylsulfonylamino]propane-1-sulfonic acid?
2-hydroxy-3-[3-(methanesulfonamido)propylsulfonylamino]propane-1-sulfonic acid has a molecular weight of 354.43 g/mol, XLogP of -2.91, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-[3-(methanesulfonamido)propylsulfonylamino]propane-1-sulfonic acid is sourced from PubChem (CID 20769638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).