(6R)-7-[acetyl(2,2,2-trifluoroethylsulfonyl)amino]-8-oxo-3-[[1-(2-sulfamoylethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C15H20F3N7O8S4 — CID 70600072

About (6R)-7-[acetyl(2,2,2-trifluoroethylsulfonyl)amino]-8-oxo-3-[[1-(2-sulfamoylethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R)-7-[acetyl(2,2,2-trifluoroethylsulfonyl)amino]-8-oxo-3-[[1-(2-sulfamoylethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 70600072) has the molecular formula C15H20F3N7O8S4 and a molecular weight of 611.63 g/mol. Its IUPAC name is (6R)-7-[acetyl(2,2,2-trifluoroethylsulfonyl)amino]-8-oxo-3-[[1-(2-sulfamoylethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[acetyl(2,2,2-trifluoroethylsulfonyl)amino]-8-oxo-3-[[1-(2-sulfamoylethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• PubChem CID: 70600072
• Molecular Formula: C15H20F3N7O8S4
• Molecular Weight: 611.63 g/mol
• Exact Mass: 611.02
• IUPAC Name: (6R)-7-[acetyl(2,2,2-trifluoroethylsulfonyl)amino]-8-oxo-3-[[1-(2-sulfamoylethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• SMILES: CC(=O)N(C1C(=O)N2CC(CSc3nnnn3CCS(N)(=O)=O)(C(=O)O)CS[C@H]12)S(=O)(=O)CC(F)(F)F
• InChI: InChI=1S/C15H20F3N7O8S4/c1-8(26)25(37(32,33)7-15(16,17)18)9-10(27)23-4-14(12(28)29,5-34-11(9)23)6-35-13-20-21-22-24(13)2-3-36(19,30)31/h9,11H,2-7H2,1H3,(H,28,29)(H2,19,30,31)/t9?,11-,14?/m1/s1
• InChIKey: NAWQBCKGQZCSHO-GOSTWBGLSA-N
• XLogP: -1.85
• TPSA: 215.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.63
LogP ≤ 5	-1.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (6R)-7-[acetyl(2,2,2-trifluoroethylsulfonyl)amino]-8-oxo-3-[[1-(2-sulfamoylethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The IUPAC name of (6R)-7-[acetyl(2,2,2-trifluoroethylsulfonyl)amino]-8-oxo-3-[[1-(2-sulfamoylethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 70600072) is (6R)-7-[acetyl(2,2,2-trifluoroethylsulfonyl)amino]-8-oxo-3-[[1-(2-sulfamoylethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

What is the SMILES notation for (6R)-7-[acetyl(2,2,2-trifluoroethylsulfonyl)amino]-8-oxo-3-[[1-(2-sulfamoylethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The canonical SMILES for (6R)-7-[acetyl(2,2,2-trifluoroethylsulfonyl)amino]-8-oxo-3-[[1-(2-sulfamoylethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is CC(=O)N(C1C(=O)N2CC(CSc3nnnn3CCS(N)(=O)=O)(C(=O)O)CS[C@H]12)S(=O)(=O)CC(F)(F)F.

What is the InChIKey of (6R)-7-[acetyl(2,2,2-trifluoroethylsulfonyl)amino]-8-oxo-3-[[1-(2-sulfamoylethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The InChIKey is NAWQBCKGQZCSHO-GOSTWBGLSA-N. The full InChI is InChI=1S/C15H20F3N7O8S4/c1-8(26)25(37(32,33)7-15(16,17)18)9-10(27)23-4-14(12(28)29,5-34-11(9)23)6-35-13-20-21-22-24(13)2-3-36(19,30)31/h9,11H,2-7H2,1H3,(H,28,29)(H2,19,30,31)/t9?,11-,14?/m1/s1.

What are the key properties of (6R)-7-[acetyl(2,2,2-trifluoroethylsulfonyl)amino]-8-oxo-3-[[1-(2-sulfamoylethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

(6R)-7-[acetyl(2,2,2-trifluoroethylsulfonyl)amino]-8-oxo-3-[[1-(2-sulfamoylethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 611.63 g/mol, XLogP of -1.85, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[acetyl(2,2,2-trifluoroethylsulfonyl)amino]-8-oxo-3-[[1-(2-sulfamoylethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 70600072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).