2-[2-[2-[(2,2-difluoro-2-oxidoperoxysulfanylacetyl)amino]ethyl-[2-[(2,2-difluoro-3-oxidoperoxysulfanylpropanoyl)amino]ethyl]amino]ethylamino]-1,1-difluoro-2-oxoethanesulfonate

C13H17F6N4O12S3-3 — CID 59524642

IUPAC2-[2-[2-[(2,2-difluoro-2-oxidoperoxysulfanylacetyl)amino]ethyl-[2-[(2,2-difluoro-3-oxidoperoxysulfanylpropanoyl)amino]ethyl]amino]ethylamino]-1,1-difluoro-2-oxoethanesulfonate
SMILESO=C(NCCN(CCNC(=O)C(F)(F)SOO[O-])CCNC(=O)C(F)(F)S(=O)(=O)[O-])C(F)(F)CSOO[O-]
InChIInChI=1S/C13H20F6N4O12S3/c14-11(15,7-36-34-32-27)8(24)20-1-4-23(5-2-21-9(25)12(16,17)37-35-33-28)6-3-22-10(26)13(18,19)38(29,30)31/h27-28H,1-7H2,(H,20,24)(H,21,25)(H,22,26)(H,29,30,31)/p-3
InChIKeyMKBQIMGJLZDSRA-UHFFFAOYSA-K
MW631.48 g/mol
LogP-3.25
Rot. Bonds20

About 2-[2-[2-[(2,2-difluoro-2-oxidoperoxysulfanylacetyl)amino]ethyl-[2-[(2,2-difluoro-3-oxidoperoxysulfanylpropanoyl)amino]ethyl]amino]ethylamino]-1,1-difluoro-2-oxoethanesulfonate

2-[2-[2-[(2,2-difluoro-2-oxidoperoxysulfanylacetyl)amino]ethyl-[2-[(2,2-difluoro-3-oxidoperoxysulfanylpropanoyl)amino]ethyl]amino]ethylamino]-1,1-difluoro-2-oxoethanesulfonate (PubChem CID 59524642) has the molecular formula C13H17F6N4O12S3-3 and a molecular weight of 631.48 g/mol. Its IUPAC name is 2-[2-[2-[(2,2-difluoro-2-oxidoperoxysulfanylacetyl)amino]ethyl-[2-[(2,2-difluoro-3-oxidoperoxysulfanylpropanoyl)amino]ethyl]amino]ethylamino]-1,1-difluoro-2-oxoethanesulfonate.

Molecular Properties

Compound Name2-[2-[2-[(2,2-difluoro-2-oxidoperoxysulfanylacetyl)amino]ethyl-[2-[(2,2-difluoro-3-oxidoperoxysulfanylpropanoyl)amino]ethyl]amino]ethylamino]-1,1-difluoro-2-oxoethanesulfonate
PubChem CID59524642
Molecular FormulaC13H17F6N4O12S3-3
Molecular Weight631.48 g/mol
Exact Mass630.99
IUPAC Name2-[2-[2-[(2,2-difluoro-2-oxidoperoxysulfanylacetyl)amino]ethyl-[2-[(2,2-difluoro-3-oxidoperoxysulfanylpropanoyl)amino]ethyl]amino]ethylamino]-1,1-difluoro-2-oxoethanesulfonate
SMILESO=C(NCCN(CCNC(=O)C(F)(F)SOO[O-])CCNC(=O)C(F)(F)S(=O)(=O)[O-])C(F)(F)CSOO[O-]
InChIInChI=1S/C13H20F6N4O12S3/c14-11(15,7-36-34-32-27)8(24)20-1-4-23(5-2-21-9(25)12(16,17)37-35-33-28)6-3-22-10(26)13(18,19)38(29,30)31/h27-28H,1-7H2,(H,20,24)(H,21,25)(H,22,26)(H,29,30,31)/p-3
InChIKeyMKBQIMGJLZDSRA-UHFFFAOYSA-K
XLogP-3.25
TPSA230.78 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.48
LogP ≤ 5-3.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze 2-[2-[2-[(2,2-difluoro-2-oxidoperoxysulfanylacetyl)amino]ethyl-[2-[(2,2-difluoro-3-oxidoperoxysulfanylpropanoyl)amino]ethyl]amino]ethylamino]-1,1-difluoro-2-oxoethanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[(2,2-difluoro-2-oxidoperoxysulfanylacetyl)amino]ethyl-[2-[(2,2-difluoro-3-oxidoperoxysulfanylpropanoyl)amino]ethyl]amino]ethylamino]-1,1-difluoro-2-oxoethanesulfonate?
The IUPAC name of 2-[2-[2-[(2,2-difluoro-2-oxidoperoxysulfanylacetyl)amino]ethyl-[2-[(2,2-difluoro-3-oxidoperoxysulfanylpropanoyl)amino]ethyl]amino]ethylamino]-1,1-difluoro-2-oxoethanesulfonate (CID 59524642) is 2-[2-[2-[(2,2-difluoro-2-oxidoperoxysulfanylacetyl)amino]ethyl-[2-[(2,2-difluoro-3-oxidoperoxysulfanylpropanoyl)amino]ethyl]amino]ethylamino]-1,1-difluoro-2-oxoethanesulfonate.
What is the SMILES notation for 2-[2-[2-[(2,2-difluoro-2-oxidoperoxysulfanylacetyl)amino]ethyl-[2-[(2,2-difluoro-3-oxidoperoxysulfanylpropanoyl)amino]ethyl]amino]ethylamino]-1,1-difluoro-2-oxoethanesulfonate?
The canonical SMILES for 2-[2-[2-[(2,2-difluoro-2-oxidoperoxysulfanylacetyl)amino]ethyl-[2-[(2,2-difluoro-3-oxidoperoxysulfanylpropanoyl)amino]ethyl]amino]ethylamino]-1,1-difluoro-2-oxoethanesulfonate is O=C(NCCN(CCNC(=O)C(F)(F)SOO[O-])CCNC(=O)C(F)(F)S(=O)(=O)[O-])C(F)(F)CSOO[O-].
What is the InChIKey of 2-[2-[2-[(2,2-difluoro-2-oxidoperoxysulfanylacetyl)amino]ethyl-[2-[(2,2-difluoro-3-oxidoperoxysulfanylpropanoyl)amino]ethyl]amino]ethylamino]-1,1-difluoro-2-oxoethanesulfonate?
The InChIKey is MKBQIMGJLZDSRA-UHFFFAOYSA-K. The full InChI is InChI=1S/C13H20F6N4O12S3/c14-11(15,7-36-34-32-27)8(24)20-1-4-23(5-2-21-9(25)12(16,17)37-35-33-28)6-3-22-10(26)13(18,19)38(29,30)31/h27-28H,1-7H2,(H,20,24)(H,21,25)(H,22,26)(H,29,30,31)/p-3.
What are the key properties of 2-[2-[2-[(2,2-difluoro-2-oxidoperoxysulfanylacetyl)amino]ethyl-[2-[(2,2-difluoro-3-oxidoperoxysulfanylpropanoyl)amino]ethyl]amino]ethylamino]-1,1-difluoro-2-oxoethanesulfonate?
2-[2-[2-[(2,2-difluoro-2-oxidoperoxysulfanylacetyl)amino]ethyl-[2-[(2,2-difluoro-3-oxidoperoxysulfanylpropanoyl)amino]ethyl]amino]ethylamino]-1,1-difluoro-2-oxoethanesulfonate has a molecular weight of 631.48 g/mol, XLogP of -3.25, 20 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[(2,2-difluoro-2-oxidoperoxysulfanylacetyl)amino]ethyl-[2-[(2,2-difluoro-3-oxidoperoxysulfanylpropanoyl)amino]ethyl]amino]ethylamino]-1,1-difluoro-2-oxoethanesulfonate is sourced from PubChem (CID 59524642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).