(1S,2S,5R)-3-(3,4-difluorophenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octane-2,8-dicarboxylic acid

C14H14F2N2O6S — CID 176885294

IUPAC(1S,2S,5R)-3-(3,4-difluorophenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octane-2,8-dicarboxylic acid
SMILESO=C(O)[C@@H]1[C@@H]2CC[C@H](CN1S(=O)(=O)c1ccc(F)c(F)c1)N2C(=O)O
InChIInChI=1S/C14H14F2N2O6S/c15-9-3-2-8(5-10(9)16)25(23,24)17-6-7-1-4-11(12(17)13(19)20)18(7)14(21)22/h2-3,5,7,11-12H,1,4,6H2,(H,19,20)(H,21,22)/t7-,11+,12+/m1/s1
InChIKeyQSKIEJZLVYZBHW-MKCWBWRRSA-N
MW376.34 g/mol
LogP0.93
Rot. Bonds3

About (1S,2S,5R)-3-(3,4-difluorophenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octane-2,8-dicarboxylic acid

(1S,2S,5R)-3-(3,4-difluorophenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octane-2,8-dicarboxylic acid (PubChem CID 176885294) has the molecular formula C14H14F2N2O6S and a molecular weight of 376.34 g/mol. Its IUPAC name is (1S,2S,5R)-3-(3,4-difluorophenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octane-2,8-dicarboxylic acid.

Molecular Properties

Compound Name(1S,2S,5R)-3-(3,4-difluorophenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octane-2,8-dicarboxylic acid
PubChem CID176885294
Molecular FormulaC14H14F2N2O6S
Molecular Weight376.34 g/mol
Exact Mass376.05
IUPAC Name(1S,2S,5R)-3-(3,4-difluorophenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octane-2,8-dicarboxylic acid
SMILESO=C(O)[C@@H]1[C@@H]2CC[C@H](CN1S(=O)(=O)c1ccc(F)c(F)c1)N2C(=O)O
InChIInChI=1S/C14H14F2N2O6S/c15-9-3-2-8(5-10(9)16)25(23,24)17-6-7-1-4-11(12(17)13(19)20)18(7)14(21)22/h2-3,5,7,11-12H,1,4,6H2,(H,19,20)(H,21,22)/t7-,11+,12+/m1/s1
InChIKeyQSKIEJZLVYZBHW-MKCWBWRRSA-N
XLogP0.93
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.34
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,2S,5R)-3-[(6-fluoro-3-pyridinyl)sulfonyl]-3,8-diazabicyclo[3.2.1]octane-2,8-dicarboxylic acid
CID 176885277
(2R,4R)-1-(3,4-difluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 79000902
1-(3,4-difluorophenyl)sulfonylpiperidine-2-carboxylic acid
CID 43235907
(1S,2S,5R)-8-ethoxycarbonyl-3-[[6-(4-fluorophenoxy)-3-pyridinyl]sulfonyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid
CID 176885295
(3aS,6aR)-2-(3,4-difluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 173069403
(2S,4S)-1-(3-fluoro-4-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 64712338
1-(3-chloro-4-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 43241328
(1S,2R,5R)-2-ethoxycarbonyl-3-[[6-[4-(fluoromethoxy)phenoxy]-3-pyridinyl]sulfonyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
CID 176885291
1-(3-chloro-4-fluorophenyl)sulfonyl-3-methylpiperidine-2-carboxylic acid
CID 107070090
1-(3,4-difluorophenyl)sulfonyl-2-methylpiperidine
CID 3701058
(3R)-1-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]pyrrolidin-3-ol
CID 97415191
(3S)-1-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]pyrrolidin-3-ol
CID 97415190

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R)-3-(3,4-difluorophenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octane-2,8-dicarboxylic acid?
The IUPAC name of (1S,2S,5R)-3-(3,4-difluorophenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octane-2,8-dicarboxylic acid (CID 176885294) is (1S,2S,5R)-3-(3,4-difluorophenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octane-2,8-dicarboxylic acid.
What is the SMILES notation for (1S,2S,5R)-3-(3,4-difluorophenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octane-2,8-dicarboxylic acid?
The canonical SMILES for (1S,2S,5R)-3-(3,4-difluorophenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octane-2,8-dicarboxylic acid is O=C(O)[C@@H]1[C@@H]2CC[C@H](CN1S(=O)(=O)c1ccc(F)c(F)c1)N2C(=O)O.
What is the InChIKey of (1S,2S,5R)-3-(3,4-difluorophenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octane-2,8-dicarboxylic acid?
The InChIKey is QSKIEJZLVYZBHW-MKCWBWRRSA-N. The full InChI is InChI=1S/C14H14F2N2O6S/c15-9-3-2-8(5-10(9)16)25(23,24)17-6-7-1-4-11(12(17)13(19)20)18(7)14(21)22/h2-3,5,7,11-12H,1,4,6H2,(H,19,20)(H,21,22)/t7-,11+,12+/m1/s1.
What are the key properties of (1S,2S,5R)-3-(3,4-difluorophenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octane-2,8-dicarboxylic acid?
(1S,2S,5R)-3-(3,4-difluorophenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octane-2,8-dicarboxylic acid has a molecular weight of 376.34 g/mol, XLogP of 0.93, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R)-3-(3,4-difluorophenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octane-2,8-dicarboxylic acid is sourced from PubChem (CID 176885294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).