2-[3-(methanesulfonamido)propyl-(2-sulfoethyl)amino]ethanesulfonic acid

C8H20N2O8S3 — CID 58858817

IUPAC2-[3-(methanesulfonamido)propyl-(2-sulfoethyl)amino]ethanesulfonic acid
SMILESCS(=O)(=O)NCCCN(CCS(=O)(=O)O)CCS(=O)(=O)O
InChIInChI=1S/C8H20N2O8S3/c1-19(11,12)9-3-2-4-10(5-7-20(13,14)15)6-8-21(16,17)18/h9H,2-8H2,1H3,(H,13,14,15)(H,16,17,18)
InChIKeyGPYWLBCUKRBKFD-UHFFFAOYSA-N
MW368.46 g/mol
LogP-2.00
Rot. Bonds11

About 2-[3-(methanesulfonamido)propyl-(2-sulfoethyl)amino]ethanesulfonic acid

2-[3-(methanesulfonamido)propyl-(2-sulfoethyl)amino]ethanesulfonic acid (PubChem CID 58858817) has the molecular formula C8H20N2O8S3 and a molecular weight of 368.46 g/mol. Its IUPAC name is 2-[3-(methanesulfonamido)propyl-(2-sulfoethyl)amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[3-(methanesulfonamido)propyl-(2-sulfoethyl)amino]ethanesulfonic acid
PubChem CID58858817
Molecular FormulaC8H20N2O8S3
Molecular Weight368.46 g/mol
Exact Mass368.04
IUPAC Name2-[3-(methanesulfonamido)propyl-(2-sulfoethyl)amino]ethanesulfonic acid
SMILESCS(=O)(=O)NCCCN(CCS(=O)(=O)O)CCS(=O)(=O)O
InChIInChI=1S/C8H20N2O8S3/c1-19(11,12)9-3-2-4-10(5-7-20(13,14)15)6-8-21(16,17)18/h9H,2-8H2,1H3,(H,13,14,15)(H,16,17,18)
InChIKeyGPYWLBCUKRBKFD-UHFFFAOYSA-N
XLogP-2.00
TPSA158.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 5-2.00
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 2-[3-(methanesulfonamido)propyl-(2-sulfoethyl)amino]ethanesulfonic acid?
The IUPAC name of 2-[3-(methanesulfonamido)propyl-(2-sulfoethyl)amino]ethanesulfonic acid (CID 58858817) is 2-[3-(methanesulfonamido)propyl-(2-sulfoethyl)amino]ethanesulfonic acid.
What is the SMILES notation for 2-[3-(methanesulfonamido)propyl-(2-sulfoethyl)amino]ethanesulfonic acid?
The canonical SMILES for 2-[3-(methanesulfonamido)propyl-(2-sulfoethyl)amino]ethanesulfonic acid is CS(=O)(=O)NCCCN(CCS(=O)(=O)O)CCS(=O)(=O)O.
What is the InChIKey of 2-[3-(methanesulfonamido)propyl-(2-sulfoethyl)amino]ethanesulfonic acid?
The InChIKey is GPYWLBCUKRBKFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H20N2O8S3/c1-19(11,12)9-3-2-4-10(5-7-20(13,14)15)6-8-21(16,17)18/h9H,2-8H2,1H3,(H,13,14,15)(H,16,17,18).
What are the key properties of 2-[3-(methanesulfonamido)propyl-(2-sulfoethyl)amino]ethanesulfonic acid?
2-[3-(methanesulfonamido)propyl-(2-sulfoethyl)amino]ethanesulfonic acid has a molecular weight of 368.46 g/mol, XLogP of -2.00, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(methanesulfonamido)propyl-(2-sulfoethyl)amino]ethanesulfonic acid is sourced from PubChem (CID 58858817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).