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

C10H15N4NaO7S2 — CID 167432367

IUPACsodium [(2S,5R)-2-[(Z)-N'-cyclopropylsulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
SMILESN/C(=N\S(=O)(=O)C1CC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C10H16N4O7S2.Na/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);/q;+1/p-1/t6-,8+;/m1./s1
InChIKeyNVWVZUXXCRJFHW-HNJRQZNRSA-M
MW390.38 g/mol
LogP-4.50
Rot. Bonds5

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

sodium [(2S,5R)-2-[(Z)-N'-cyclopropylsulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate (PubChem CID 167432367) has the molecular formula C10H15N4NaO7S2 and a molecular weight of 390.38 g/mol. Its IUPAC name is sodium [(2S,5R)-2-[(Z)-N'-cyclopropylsulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate.

Molecular Properties

Compound Namesodium [(2S,5R)-2-[(Z)-N'-cyclopropylsulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
PubChem CID167432367
Molecular FormulaC10H15N4NaO7S2
Molecular Weight390.38 g/mol
Exact Mass390.03
IUPAC Namesodium [(2S,5R)-2-[(Z)-N'-cyclopropylsulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
SMILESN/C(=N\S(=O)(=O)C1CC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C10H16N4O7S2.Na/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);/q;+1/p-1/t6-,8+;/m1./s1
InChIKeyNVWVZUXXCRJFHW-HNJRQZNRSA-M
XLogP-4.50
TPSA162.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.38
LogP ≤ 5-4.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'sulphate', '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)-2-[(Z)-N'-(fluoromethylsulfonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 171441280
[(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
[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

Frequently Asked Questions

What is the IUPAC name of sodium [(2S,5R)-2-[(Z)-N'-cyclopropylsulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
The IUPAC name of sodium [(2S,5R)-2-[(Z)-N'-cyclopropylsulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate (CID 167432367) is sodium [(2S,5R)-2-[(Z)-N'-cyclopropylsulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate.
What is the SMILES notation for sodium [(2S,5R)-2-[(Z)-N'-cyclopropylsulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
The canonical SMILES for sodium [(2S,5R)-2-[(Z)-N'-cyclopropylsulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate is N/C(=N\S(=O)(=O)C1CC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium [(2S,5R)-2-[(Z)-N'-cyclopropylsulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
The InChIKey is NVWVZUXXCRJFHW-HNJRQZNRSA-M. The full InChI is InChI=1S/C10H16N4O7S2.Na/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);/q;+1/p-1/t6-,8+;/m1./s1.
What are the key properties of sodium [(2S,5R)-2-[(Z)-N'-cyclopropylsulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
sodium [(2S,5R)-2-[(Z)-N'-cyclopropylsulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate has a molecular weight of 390.38 g/mol, XLogP of -4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [(2S,5R)-2-[(Z)-N'-cyclopropylsulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate is sourced from PubChem (CID 167432367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).