2,3-diacetamido-3-(1H-imidazol-2-yl)propane-1-sulfonic acid;trifluoromethanesulfonic acid

C11H17F3N4O8S2 — CID 175912581

IUPAC2,3-diacetamido-3-(1H-imidazol-2-yl)propane-1-sulfonic acid;trifluoromethanesulfonic acid
SMILESCC(=O)NC(CS(=O)(=O)O)C(NC(C)=O)c1ncc[nH]1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C10H16N4O5S.CHF3O3S/c1-6(15)13-8(5-20(17,18)19)9(14-7(2)16)10-11-3-4-12-10;2-1(3,4)8(5,6)7/h3-4,8-9H,5H2,1-2H3,(H,11,12)(H,13,15)(H,14,16)(H,17,18,19);(H,5,6,7)
InChIKeyMNNQWLIFIKSBIL-UHFFFAOYSA-N
MW454.41 g/mol
LogP-0.63
Rot. Bonds6

About 2,3-diacetamido-3-(1H-imidazol-2-yl)propane-1-sulfonic acid;trifluoromethanesulfonic acid

2,3-diacetamido-3-(1H-imidazol-2-yl)propane-1-sulfonic acid;trifluoromethanesulfonic acid (PubChem CID 175912581) has the molecular formula C11H17F3N4O8S2 and a molecular weight of 454.41 g/mol. Its IUPAC name is 2,3-diacetamido-3-(1H-imidazol-2-yl)propane-1-sulfonic acid;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name2,3-diacetamido-3-(1H-imidazol-2-yl)propane-1-sulfonic acid;trifluoromethanesulfonic acid
PubChem CID175912581
Molecular FormulaC11H17F3N4O8S2
Molecular Weight454.41 g/mol
Exact Mass454.04
IUPAC Name2,3-diacetamido-3-(1H-imidazol-2-yl)propane-1-sulfonic acid;trifluoromethanesulfonic acid
SMILESCC(=O)NC(CS(=O)(=O)O)C(NC(C)=O)c1ncc[nH]1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C10H16N4O5S.CHF3O3S/c1-6(15)13-8(5-20(17,18)19)9(14-7(2)16)10-11-3-4-12-10;2-1(3,4)8(5,6)7/h3-4,8-9H,5H2,1-2H3,(H,11,12)(H,13,15)(H,14,16)(H,17,18,19);(H,5,6,7)
InChIKeyMNNQWLIFIKSBIL-UHFFFAOYSA-N
XLogP-0.63
TPSA195.62 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.41
LogP ≤ 5-0.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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CID 134817724
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CID 141264953
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CID 162349297
CID 162349297
CID 169086123
CID 169086123
CID 175060384
CID 175060384
CID 175102689
CID 175102689
CID 175912587
CID 175912587
CID 116339563
CID 116339563
CID 87207304
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CID 174660894
CID 174660894

Frequently Asked Questions

What is the IUPAC name of 2,3-diacetamido-3-(1H-imidazol-2-yl)propane-1-sulfonic acid;trifluoromethanesulfonic acid?
The IUPAC name of 2,3-diacetamido-3-(1H-imidazol-2-yl)propane-1-sulfonic acid;trifluoromethanesulfonic acid (CID 175912581) is 2,3-diacetamido-3-(1H-imidazol-2-yl)propane-1-sulfonic acid;trifluoromethanesulfonic acid.
What is the SMILES notation for 2,3-diacetamido-3-(1H-imidazol-2-yl)propane-1-sulfonic acid;trifluoromethanesulfonic acid?
The canonical SMILES for 2,3-diacetamido-3-(1H-imidazol-2-yl)propane-1-sulfonic acid;trifluoromethanesulfonic acid is CC(=O)NC(CS(=O)(=O)O)C(NC(C)=O)c1ncc[nH]1.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of 2,3-diacetamido-3-(1H-imidazol-2-yl)propane-1-sulfonic acid;trifluoromethanesulfonic acid?
The InChIKey is MNNQWLIFIKSBIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O5S.CHF3O3S/c1-6(15)13-8(5-20(17,18)19)9(14-7(2)16)10-11-3-4-12-10;2-1(3,4)8(5,6)7/h3-4,8-9H,5H2,1-2H3,(H,11,12)(H,13,15)(H,14,16)(H,17,18,19);(H,5,6,7).
What are the key properties of 2,3-diacetamido-3-(1H-imidazol-2-yl)propane-1-sulfonic acid;trifluoromethanesulfonic acid?
2,3-diacetamido-3-(1H-imidazol-2-yl)propane-1-sulfonic acid;trifluoromethanesulfonic acid has a molecular weight of 454.41 g/mol, XLogP of -0.63, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diacetamido-3-(1H-imidazol-2-yl)propane-1-sulfonic acid;trifluoromethanesulfonic acid is sourced from PubChem (CID 175912581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).