[2-[N'-(azetidin-1-ylsulfonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

C10H17N5O7S2 — CID 174229725

IUPAC[2-[N'-(azetidin-1-ylsulfonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESNC(=NS(=O)(=O)N1CCC1)C1CCC2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C10H17N5O7S2/c11-9(12-23(17,18)13-4-1-5-13)8-3-2-7-6-14(8)10(16)15(7)22-24(19,20)21/h7-8H,1-6H2,(H2,11,12)(H,19,20,21)
InChIKeyPUVNHXRNEKGEQW-UHFFFAOYSA-N
MW383.41 g/mol
LogP-1.70
Rot. Bonds5

About [2-[N'-(azetidin-1-ylsulfonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

[2-[N'-(azetidin-1-ylsulfonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 174229725) has the molecular formula C10H17N5O7S2 and a molecular weight of 383.41 g/mol. Its IUPAC name is [2-[N'-(azetidin-1-ylsulfonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[2-[N'-(azetidin-1-ylsulfonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID174229725
Molecular FormulaC10H17N5O7S2
Molecular Weight383.41 g/mol
Exact Mass383.06
IUPAC Name[2-[N'-(azetidin-1-ylsulfonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESNC(=NS(=O)(=O)N1CCC1)C1CCC2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C10H17N5O7S2/c11-9(12-23(17,18)13-4-1-5-13)8-3-2-7-6-14(8)10(16)15(7)22-24(19,20)21/h7-8H,1-6H2,(H2,11,12)(H,19,20,21)
InChIKeyPUVNHXRNEKGEQW-UHFFFAOYSA-N
XLogP-1.70
TPSA162.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 5-1.70
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

[(2S,5R)-2-[N'-(azetidin-1-ylsulfonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 172792903
[(2S,5R)-2-[(Z)-N'-methylsulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 167432338
[(2S,5R)-2-(N'-cycloheptylcarbamimidoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 175705752
[(2S,5R)-2-[(Z)-N'-(hydroxymethylsulfonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 171441197
[(2S,5R)-7-oxo-2-[N'-(trifluoromethylsulfonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 172708376
(2S,5R)-N'-(azetidin-1-ylsulfonyl)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide
CID 167432320
[2-[N'-(difluoromethylsulfonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 174229701
[(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'-propylsulfonylcarbamimidoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 172856081
[(2S,5R)-2-[N'-(4-aminocyclohexyl)sulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 172810136
[(2S,5R)-2-[N'-[(3R)-1-methylpiperidin-3-yl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 175705792
[(2S,5R)-2-[N'-(furan-2-ylsulfonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 172861033

Frequently Asked Questions

What is the IUPAC name of [2-[N'-(azetidin-1-ylsulfonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [2-[N'-(azetidin-1-ylsulfonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 174229725) is [2-[N'-(azetidin-1-ylsulfonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [2-[N'-(azetidin-1-ylsulfonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [2-[N'-(azetidin-1-ylsulfonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is NC(=NS(=O)(=O)N1CCC1)C1CCC2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of [2-[N'-(azetidin-1-ylsulfonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is PUVNHXRNEKGEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N5O7S2/c11-9(12-23(17,18)13-4-1-5-13)8-3-2-7-6-14(8)10(16)15(7)22-24(19,20)21/h7-8H,1-6H2,(H2,11,12)(H,19,20,21).
What are the key properties of [2-[N'-(azetidin-1-ylsulfonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[2-[N'-(azetidin-1-ylsulfonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 383.41 g/mol, XLogP of -1.70, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N'-(azetidin-1-ylsulfonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 174229725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).