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

C13H24N6O7S2 — CID 172835178

IUPAC[(2S,5R)-7-oxo-2-[N'-(2-piperazin-1-ylethylsulfonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESNC(=NS(=O)(=O)CCN1CCNCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C13H24N6O7S2/c14-12(16-27(21,22)8-7-17-5-3-15-4-6-17)11-2-1-10-9-18(11)13(20)19(10)26-28(23,24)25/h10-11,15H,1-9H2,(H2,14,16)(H,23,24,25)/t10-,11+/m1/s1
InChIKeyWBAPIYZAORYZJZ-MNOVXSKESA-N
MW440.50 g/mol
LogP-2.42
Rot. Bonds7

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

[(2S,5R)-7-oxo-2-[N'-(2-piperazin-1-ylethylsulfonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 172835178) has the molecular formula C13H24N6O7S2 and a molecular weight of 440.50 g/mol. Its IUPAC name is [(2S,5R)-7-oxo-2-[N'-(2-piperazin-1-ylethylsulfonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2S,5R)-7-oxo-2-[N'-(2-piperazin-1-ylethylsulfonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID172835178
Molecular FormulaC13H24N6O7S2
Molecular Weight440.50 g/mol
Exact Mass440.11
IUPAC Name[(2S,5R)-7-oxo-2-[N'-(2-piperazin-1-ylethylsulfonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESNC(=NS(=O)(=O)CCN1CCNCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C13H24N6O7S2/c14-12(16-27(21,22)8-7-17-5-3-15-4-6-17)11-2-1-10-9-18(11)13(20)19(10)26-28(23,24)25/h10-11,15H,1-9H2,(H2,14,16)(H,23,24,25)/t10-,11+/m1/s1
InChIKeyWBAPIYZAORYZJZ-MNOVXSKESA-N
XLogP-2.42
TPSA174.94 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 5-2.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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'-(fluoromethylsulfonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 171441280
[(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
[7-oxo-2-[N'-(2,2,2-trifluoroethylsulfonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 174229735
[2-[N'-(fluoromethylsulfonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 174229791
sodium [(2S,5R)-7-oxo-2-[N'-(2,2,2-trifluoroethylsulfonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 176034839
(2S,5R)-6-hydroxy-N'-(2-methoxyethylsulfonyl)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide
CID 167432323
(2S,5R)-N'-cyclopropylsulfonyl-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide
CID 167432332
[(2S,5R)-2-[(Z)-N'-(2-methoxyethylsulfonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 167432336

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-7-oxo-2-[N'-(2-piperazin-1-ylethylsulfonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [(2S,5R)-7-oxo-2-[N'-(2-piperazin-1-ylethylsulfonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 172835178) is [(2S,5R)-7-oxo-2-[N'-(2-piperazin-1-ylethylsulfonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [(2S,5R)-7-oxo-2-[N'-(2-piperazin-1-ylethylsulfonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [(2S,5R)-7-oxo-2-[N'-(2-piperazin-1-ylethylsulfonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is NC(=NS(=O)(=O)CCN1CCNCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of [(2S,5R)-7-oxo-2-[N'-(2-piperazin-1-ylethylsulfonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is WBAPIYZAORYZJZ-MNOVXSKESA-N. The full InChI is InChI=1S/C13H24N6O7S2/c14-12(16-27(21,22)8-7-17-5-3-15-4-6-17)11-2-1-10-9-18(11)13(20)19(10)26-28(23,24)25/h10-11,15H,1-9H2,(H2,14,16)(H,23,24,25)/t10-,11+/m1/s1.
What are the key properties of [(2S,5R)-7-oxo-2-[N'-(2-piperazin-1-ylethylsulfonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[(2S,5R)-7-oxo-2-[N'-(2-piperazin-1-ylethylsulfonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 440.50 g/mol, XLogP of -2.42, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-7-oxo-2-[N'-(2-piperazin-1-ylethylsulfonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 172835178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).