(2S,5R)-N'-(azetidin-1-ylsulfonyl)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide

C17H23N5O4S — CID 167432320

IUPAC(2S,5R)-N'-(azetidin-1-ylsulfonyl)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide
SMILESN/C(=N\S(=O)(=O)N1CCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1
InChIInChI=1S/C17H23N5O4S/c18-16(19-27(24,25)20-9-4-10-20)15-8-7-14-11-21(15)17(23)22(14)26-12-13-5-2-1-3-6-13/h1-3,5-6,14-15H,4,7-12H2,(H2,18,19)/t14-,15+/m1/s1
InChIKeyKSZGAMGDHJLDJO-CABCVRRESA-N
MW393.47 g/mol
LogP0.69
Rot. Bonds6

About (2S,5R)-N'-(azetidin-1-ylsulfonyl)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide

(2S,5R)-N'-(azetidin-1-ylsulfonyl)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide (PubChem CID 167432320) has the molecular formula C17H23N5O4S and a molecular weight of 393.47 g/mol. Its IUPAC name is (2S,5R)-N'-(azetidin-1-ylsulfonyl)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide.

Molecular Properties

Compound Name(2S,5R)-N'-(azetidin-1-ylsulfonyl)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide
PubChem CID167432320
Molecular FormulaC17H23N5O4S
Molecular Weight393.47 g/mol
Exact Mass393.15
IUPAC Name(2S,5R)-N'-(azetidin-1-ylsulfonyl)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide
SMILESN/C(=N\S(=O)(=O)N1CCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1
InChIInChI=1S/C17H23N5O4S/c18-16(19-27(24,25)20-9-4-10-20)15-8-7-14-11-21(15)17(23)22(14)26-12-13-5-2-1-3-6-13/h1-3,5-6,14-15H,4,7-12H2,(H2,18,19)/t14-,15+/m1/s1
InChIKeyKSZGAMGDHJLDJO-CABCVRRESA-N
XLogP0.69
TPSA108.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-N'-(azetidin-1-ylsulfonyl)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide?
The IUPAC name of (2S,5R)-N'-(azetidin-1-ylsulfonyl)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide (CID 167432320) is (2S,5R)-N'-(azetidin-1-ylsulfonyl)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide.
What is the SMILES notation for (2S,5R)-N'-(azetidin-1-ylsulfonyl)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide?
The canonical SMILES for (2S,5R)-N'-(azetidin-1-ylsulfonyl)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide is N/C(=N\S(=O)(=O)N1CCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1.
What is the InChIKey of (2S,5R)-N'-(azetidin-1-ylsulfonyl)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide?
The InChIKey is KSZGAMGDHJLDJO-CABCVRRESA-N. The full InChI is InChI=1S/C17H23N5O4S/c18-16(19-27(24,25)20-9-4-10-20)15-8-7-14-11-21(15)17(23)22(14)26-12-13-5-2-1-3-6-13/h1-3,5-6,14-15H,4,7-12H2,(H2,18,19)/t14-,15+/m1/s1.
What are the key properties of (2S,5R)-N'-(azetidin-1-ylsulfonyl)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide?
(2S,5R)-N'-(azetidin-1-ylsulfonyl)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide has a molecular weight of 393.47 g/mol, XLogP of 0.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-N'-(azetidin-1-ylsulfonyl)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide is sourced from PubChem (CID 167432320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).