6-[(4-fluorophenyl)sulfonylamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C14H15FN2O5S2 — CID 142674619

IUPAC6-[(4-fluorophenyl)sulfonylamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)SC2C(NS(=O)(=O)c3ccc(F)cc3)C(=O)N2C1C(=O)O
InChIInChI=1S/C14H15FN2O5S2/c1-14(2)10(13(19)20)17-11(18)9(12(17)23-14)16-24(21,22)8-5-3-7(15)4-6-8/h3-6,9-10,12,16H,1-2H3,(H,19,20)
InChIKeyHSQLIXBFOIILAW-UHFFFAOYSA-N
MW374.42 g/mol
LogP0.62
Rot. Bonds4

About 6-[(4-fluorophenyl)sulfonylamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

6-[(4-fluorophenyl)sulfonylamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 142674619) has the molecular formula C14H15FN2O5S2 and a molecular weight of 374.42 g/mol. Its IUPAC name is 6-[(4-fluorophenyl)sulfonylamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name6-[(4-fluorophenyl)sulfonylamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID142674619
Molecular FormulaC14H15FN2O5S2
Molecular Weight374.42 g/mol
Exact Mass374.04
IUPAC Name6-[(4-fluorophenyl)sulfonylamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)SC2C(NS(=O)(=O)c3ccc(F)cc3)C(=O)N2C1C(=O)O
InChIInChI=1S/C14H15FN2O5S2/c1-14(2)10(13(19)20)17-11(18)9(12(17)23-14)16-24(21,22)8-5-3-7(15)4-6-8/h3-6,9-10,12,16H,1-2H3,(H,19,20)
InChIKeyHSQLIXBFOIILAW-UHFFFAOYSA-N
XLogP0.62
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-fluorophenyl)sulfonylamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of 6-[(4-fluorophenyl)sulfonylamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 142674619) is 6-[(4-fluorophenyl)sulfonylamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for 6-[(4-fluorophenyl)sulfonylamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for 6-[(4-fluorophenyl)sulfonylamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC1(C)SC2C(NS(=O)(=O)c3ccc(F)cc3)C(=O)N2C1C(=O)O.
What is the InChIKey of 6-[(4-fluorophenyl)sulfonylamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is HSQLIXBFOIILAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O5S2/c1-14(2)10(13(19)20)17-11(18)9(12(17)23-14)16-24(21,22)8-5-3-7(15)4-6-8/h3-6,9-10,12,16H,1-2H3,(H,19,20).
What are the key properties of 6-[(4-fluorophenyl)sulfonylamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
6-[(4-fluorophenyl)sulfonylamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 374.42 g/mol, XLogP of 0.62, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-fluorophenyl)sulfonylamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 142674619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).