sodium [(2S,5R)-2-[cyclopropylsulfonyl(formyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate

C10H14N3NaO8S2 — CID 175844333

IUPACsodium [(2S,5R)-2-[cyclopropylsulfonyl(formyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
SMILESO=CN([C@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-])S(=O)(=O)C1CC1.[Na+]
InChIInChI=1S/C10H15N3O8S2.Na/c14-6-12(22(16,17)8-2-3-8)9-4-1-7-5-11(9)10(15)13(7)21-23(18,19)20;/h6-9H,1-5H2,(H,18,19,20);/q;+1/p-1/t7-,9+;/m1./s1
InChIKeyMXHLQKFVXOSHOD-JXLXBRSFSA-M
MW391.36 g/mol
LogP-4.44
Rot. Bonds6

About sodium [(2S,5R)-2-[cyclopropylsulfonyl(formyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate

sodium [(2S,5R)-2-[cyclopropylsulfonyl(formyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate (PubChem CID 175844333) has the molecular formula C10H14N3NaO8S2 and a molecular weight of 391.36 g/mol. Its IUPAC name is sodium [(2S,5R)-2-[cyclopropylsulfonyl(formyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate.

Molecular Properties

Compound Namesodium [(2S,5R)-2-[cyclopropylsulfonyl(formyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
PubChem CID175844333
Molecular FormulaC10H14N3NaO8S2
Molecular Weight391.36 g/mol
Exact Mass391.01
IUPAC Namesodium [(2S,5R)-2-[cyclopropylsulfonyl(formyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
SMILESO=CN([C@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-])S(=O)(=O)C1CC1.[Na+]
InChIInChI=1S/C10H15N3O8S2.Na/c14-6-12(22(16,17)8-2-3-8)9-4-1-7-5-11(9)10(15)13(7)21-23(18,19)20;/h6-9H,1-5H2,(H,18,19,20);/q;+1/p-1/t7-,9+;/m1./s1
InChIKeyMXHLQKFVXOSHOD-JXLXBRSFSA-M
XLogP-4.44
TPSA144.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.36
LogP ≤ 5-4.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium [(2S,5R)-2-[cyclopropylsulfonyl(formyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
The IUPAC name of sodium [(2S,5R)-2-[cyclopropylsulfonyl(formyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate (CID 175844333) is sodium [(2S,5R)-2-[cyclopropylsulfonyl(formyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate.
What is the SMILES notation for sodium [(2S,5R)-2-[cyclopropylsulfonyl(formyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
The canonical SMILES for sodium [(2S,5R)-2-[cyclopropylsulfonyl(formyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate is O=CN([C@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-])S(=O)(=O)C1CC1.[Na+].
What is the InChIKey of sodium [(2S,5R)-2-[cyclopropylsulfonyl(formyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
The InChIKey is MXHLQKFVXOSHOD-JXLXBRSFSA-M. The full InChI is InChI=1S/C10H15N3O8S2.Na/c14-6-12(22(16,17)8-2-3-8)9-4-1-7-5-11(9)10(15)13(7)21-23(18,19)20;/h6-9H,1-5H2,(H,18,19,20);/q;+1/p-1/t7-,9+;/m1./s1.
What are the key properties of sodium [(2S,5R)-2-[cyclopropylsulfonyl(formyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
sodium [(2S,5R)-2-[cyclopropylsulfonyl(formyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate has a molecular weight of 391.36 g/mol, XLogP of -4.44, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [(2S,5R)-2-[cyclopropylsulfonyl(formyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate is sourced from PubChem (CID 175844333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).