(2S,4S,5R,6R)-6-[(4-fluorophenyl)sulfonylamino]-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C14H15FN2O6S2 — CID 10000457

IUPAC(2S,4S,5R,6R)-6-[(4-fluorophenyl)sulfonylamino]-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)N2C(=O)[C@@H](NS(=O)(=O)c3ccc(F)cc3)[C@H]2[S@]1=O
InChIInChI=1S/C14H15FN2O6S2/c1-14(2)10(13(19)20)17-11(18)9(12(17)24(14)21)16-25(22,23)8-5-3-7(15)4-6-8/h3-6,9-10,12,16H,1-2H3,(H,19,20)/t9-,10+,12-,24-/m1/s1
InChIKeyBPCQFLWISKZYRS-BHAVLWPISA-N
MW390.41 g/mol
LogP-0.37
Rot. Bonds4

About (2S,4S,5R,6R)-6-[(4-fluorophenyl)sulfonylamino]-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,4S,5R,6R)-6-[(4-fluorophenyl)sulfonylamino]-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 10000457) has the molecular formula C14H15FN2O6S2 and a molecular weight of 390.41 g/mol. Its IUPAC name is (2S,4S,5R,6R)-6-[(4-fluorophenyl)sulfonylamino]-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S,5R,6R)-6-[(4-fluorophenyl)sulfonylamino]-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID10000457
Molecular FormulaC14H15FN2O6S2
Molecular Weight390.41 g/mol
Exact Mass390.04
IUPAC Name(2S,4S,5R,6R)-6-[(4-fluorophenyl)sulfonylamino]-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)N2C(=O)[C@@H](NS(=O)(=O)c3ccc(F)cc3)[C@H]2[S@]1=O
InChIInChI=1S/C14H15FN2O6S2/c1-14(2)10(13(19)20)17-11(18)9(12(17)24(14)21)16-25(22,23)8-5-3-7(15)4-6-8/h3-6,9-10,12,16H,1-2H3,(H,19,20)/t9-,10+,12-,24-/m1/s1
InChIKeyBPCQFLWISKZYRS-BHAVLWPISA-N
XLogP-0.37
TPSA120.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.41
LogP ≤ 5-0.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S,4S,5R,6R)-6-[(4-fluorophenyl)sulfonylamino]-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R,6R)-6-[(4-fluorophenyl)sulfonylamino]-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,4S,5R,6R)-6-[(4-fluorophenyl)sulfonylamino]-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 10000457) is (2S,4S,5R,6R)-6-[(4-fluorophenyl)sulfonylamino]-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,4S,5R,6R)-6-[(4-fluorophenyl)sulfonylamino]-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,4S,5R,6R)-6-[(4-fluorophenyl)sulfonylamino]-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC1(C)[C@H](C(=O)O)N2C(=O)[C@@H](NS(=O)(=O)c3ccc(F)cc3)[C@H]2[S@]1=O.
What is the InChIKey of (2S,4S,5R,6R)-6-[(4-fluorophenyl)sulfonylamino]-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is BPCQFLWISKZYRS-BHAVLWPISA-N. The full InChI is InChI=1S/C14H15FN2O6S2/c1-14(2)10(13(19)20)17-11(18)9(12(17)24(14)21)16-25(22,23)8-5-3-7(15)4-6-8/h3-6,9-10,12,16H,1-2H3,(H,19,20)/t9-,10+,12-,24-/m1/s1.
What are the key properties of (2S,4S,5R,6R)-6-[(4-fluorophenyl)sulfonylamino]-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,4S,5R,6R)-6-[(4-fluorophenyl)sulfonylamino]-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 390.41 g/mol, XLogP of -0.37, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R,6R)-6-[(4-fluorophenyl)sulfonylamino]-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 10000457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).