[2-(benzamidocarbamoyl)-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

C14H14F2N4O7S — CID 123883051

IUPAC[2-(benzamidocarbamoyl)-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESO=C(NNC(=O)C1CC(F)(F)C2CN1C(=O)N2OS(=O)(=O)O)c1ccccc1
InChIInChI=1S/C14H14F2N4O7S/c15-14(16)6-9(12(22)18-17-11(21)8-4-2-1-3-5-8)19-7-10(14)20(13(19)23)27-28(24,25)26/h1-5,9-10H,6-7H2,(H,17,21)(H,18,22)(H,24,25,26)
InChIKeyDMEWTYCJNSHXDQ-UHFFFAOYSA-N
MW420.35 g/mol
LogP-0.30
Rot. Bonds4

About [2-(benzamidocarbamoyl)-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

[2-(benzamidocarbamoyl)-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 123883051) has the molecular formula C14H14F2N4O7S and a molecular weight of 420.35 g/mol. Its IUPAC name is [2-(benzamidocarbamoyl)-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[2-(benzamidocarbamoyl)-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID123883051
Molecular FormulaC14H14F2N4O7S
Molecular Weight420.35 g/mol
Exact Mass420.06
IUPAC Name[2-(benzamidocarbamoyl)-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESO=C(NNC(=O)C1CC(F)(F)C2CN1C(=O)N2OS(=O)(=O)O)c1ccccc1
InChIInChI=1S/C14H14F2N4O7S/c15-14(16)6-9(12(22)18-17-11(21)8-4-2-1-3-5-8)19-7-10(14)20(13(19)23)27-28(24,25)26/h1-5,9-10H,6-7H2,(H,17,21)(H,18,22)(H,24,25,26)
InChIKeyDMEWTYCJNSHXDQ-UHFFFAOYSA-N
XLogP-0.30
TPSA145.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.35
LogP ≤ 5-0.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2S,5R)-2-[[(2-amino-2-phenylacetyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;2,2,2-trifluoroacetic acid
CID 89765151
[(2S,5R)-2-[[(2-amino-2-phenylacetyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxysulfonyl 2,2,2-trifluoroacetate
CID 89765153
[(2S,5S)-2-(benzamidocarbamoyl)-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 90423154
[1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2-(hydrazinecarbonyl)-7-oxo-6-aza-1-azoniabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 132234219
[(2S,5R)-2-[[[2-(4-amino-2-fluorophenyl)acetyl]amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 140288047
[(2S)-2-[[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 145418784
[(2S,5R)-2-[amino-(2-amino-2-phenylacetyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;2,2,2-trifluoroacetic acid
CID 161344432
[(2S,5R)-7-oxo-2-[N'-[4-(trifluoromethyl)benzoyl]carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 166061078
[(2S,5R)-2-[N'-(3,4-difluorobenzoyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 172817620
[2-[N'-(3,4-difluorobenzoyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 174146563
[7-oxo-2-[N'-[4-(trifluoromethyl)benzoyl]carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 174146565
[2-[(2-Amino-2-oxo-1-phenylethyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 21942171

Frequently Asked Questions

What is the IUPAC name of [2-(benzamidocarbamoyl)-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [2-(benzamidocarbamoyl)-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 123883051) is [2-(benzamidocarbamoyl)-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [2-(benzamidocarbamoyl)-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [2-(benzamidocarbamoyl)-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is O=C(NNC(=O)C1CC(F)(F)C2CN1C(=O)N2OS(=O)(=O)O)c1ccccc1.
What is the InChIKey of [2-(benzamidocarbamoyl)-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is DMEWTYCJNSHXDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2N4O7S/c15-14(16)6-9(12(22)18-17-11(21)8-4-2-1-3-5-8)19-7-10(14)20(13(19)23)27-28(24,25)26/h1-5,9-10H,6-7H2,(H,17,21)(H,18,22)(H,24,25,26).
What are the key properties of [2-(benzamidocarbamoyl)-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[2-(benzamidocarbamoyl)-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 420.35 g/mol, XLogP of -0.30, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzamidocarbamoyl)-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 123883051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).