[(2S,5R)-2-[(Z)-N'-cyclopropylsulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

C10H16N4O7S2 — CID 167432368

IUPAC[(2S,5R)-2-[(Z)-N'-cyclopropylsulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESN/C(=N\S(=O)(=O)C1CC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C10H16N4O7S2/c11-9(12-22(16,17)7-2-3-7)8-4-1-6-5-13(8)10(15)14(6)21-23(18,19)20/h6-8H,1-5H2,(H2,11,12)(H,18,19,20)/t6-,8+/m1/s1
InChIKeyXKVJJFCWKHBVAK-SVRRBLITSA-N
MW368.39 g/mol
LogP-1.16
Rot. Bonds5

About [(2S,5R)-2-[(Z)-N'-cyclopropylsulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

[(2S,5R)-2-[(Z)-N'-cyclopropylsulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 167432368) has the molecular formula C10H16N4O7S2 and a molecular weight of 368.39 g/mol. Its IUPAC name is [(2S,5R)-2-[(Z)-N'-cyclopropylsulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2S,5R)-2-[(Z)-N'-cyclopropylsulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID167432368
Molecular FormulaC10H16N4O7S2
Molecular Weight368.39 g/mol
Exact Mass368.05
IUPAC Name[(2S,5R)-2-[(Z)-N'-cyclopropylsulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESN/C(=N\S(=O)(=O)C1CC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C10H16N4O7S2/c11-9(12-22(16,17)7-2-3-7)8-4-1-6-5-13(8)10(15)14(6)21-23(18,19)20/h6-8H,1-5H2,(H2,11,12)(H,18,19,20)/t6-,8+/m1/s1
InChIKeyXKVJJFCWKHBVAK-SVRRBLITSA-N
XLogP-1.16
TPSA159.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 5-1.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

sodium [(2S,5R)-7-oxo-2-[(Z)-N'-(2,2,2-trifluoroethylsulfonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 167432316
[(2S,5R)-7-oxo-2-[(Z)-N'-(2,2,2-trifluoroethylsulfonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 167432317
[(2S,5R)-2-[(Z)-N'-(difluoromethylsulfonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 171441207
[(2S,5R)-7-oxo-2-[(Z)-N'-(trifluoromethylsulfonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 171441261
[(2S,5R)-2-[(Z)-N'-(fluoromethylsulfonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 171441280
[(2S,5R)-7-oxo-2-[N'-(trifluoromethylsulfonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 172708376
[(2S,5R)-2-[N'-(difluoromethylsulfonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 172773303
[(2S,5R)-7-oxo-2-[N'-(2,2,2-trifluoroethylsulfonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 172806774
[(2S,5R)-2-[N'-(fluoromethylsulfonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 172862744
(2S,5R)-6-hydroxy-7-oxo-N'-(2,2,2-trifluoroethylsulfonyl)-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide
CID 174226971
[2-[N'-(difluoromethylsulfonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 174229701
[7-oxo-2-[N'-(2,2,2-trifluoroethylsulfonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 174229735

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-2-[(Z)-N'-cyclopropylsulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [(2S,5R)-2-[(Z)-N'-cyclopropylsulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 167432368) is [(2S,5R)-2-[(Z)-N'-cyclopropylsulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [(2S,5R)-2-[(Z)-N'-cyclopropylsulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [(2S,5R)-2-[(Z)-N'-cyclopropylsulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is N/C(=N\S(=O)(=O)C1CC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of [(2S,5R)-2-[(Z)-N'-cyclopropylsulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is XKVJJFCWKHBVAK-SVRRBLITSA-N. The full InChI is InChI=1S/C10H16N4O7S2/c11-9(12-22(16,17)7-2-3-7)8-4-1-6-5-13(8)10(15)14(6)21-23(18,19)20/h6-8H,1-5H2,(H2,11,12)(H,18,19,20)/t6-,8+/m1/s1.
What are the key properties of [(2S,5R)-2-[(Z)-N'-cyclopropylsulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[(2S,5R)-2-[(Z)-N'-cyclopropylsulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 368.39 g/mol, XLogP of -1.16, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-2-[(Z)-N'-cyclopropylsulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 167432368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).