7-(3-chloro-2-cyanophenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

C14H13ClN2O4S — CID 122072371

IUPAC7-(3-chloro-2-cyanophenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESN#Cc1c(Cl)cccc1S(=O)(=O)N1C2CCC1C(C(=O)O)C2
InChIInChI=1S/C14H13ClN2O4S/c15-11-2-1-3-13(10(11)7-16)22(20,21)17-8-4-5-12(17)9(6-8)14(18)19/h1-3,8-9,12H,4-6H2,(H,18,19)
InChIKeyDXFDWDQDWNEOFR-UHFFFAOYSA-N
MW340.79 g/mol
LogP1.84
Rot. Bonds3

About 7-(3-chloro-2-cyanophenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

7-(3-chloro-2-cyanophenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 122072371) has the molecular formula C14H13ClN2O4S and a molecular weight of 340.79 g/mol. Its IUPAC name is 7-(3-chloro-2-cyanophenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name7-(3-chloro-2-cyanophenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID122072371
Molecular FormulaC14H13ClN2O4S
Molecular Weight340.79 g/mol
Exact Mass340.03
IUPAC Name7-(3-chloro-2-cyanophenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESN#Cc1c(Cl)cccc1S(=O)(=O)N1C2CCC1C(C(=O)O)C2
InChIInChI=1S/C14H13ClN2O4S/c15-11-2-1-3-13(10(11)7-16)22(20,21)17-8-4-5-12(17)9(6-8)14(18)19/h1-3,8-9,12H,4-6H2,(H,18,19)
InChIKeyDXFDWDQDWNEOFR-UHFFFAOYSA-N
XLogP1.84
TPSA98.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.79
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-(2-methylsulfanylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072521
7-(2-benzoylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072532
7-(5-chloro-2,4-dimethoxyphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072679
(1R,2S,4S)-7-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 23650612
7-(4-bromo-2,5-dimethylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072345
7-[3-(dimethylamino)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072560
2-(4-aminopiperidin-1-yl)sulfonyl-6-chlorobenzonitrile;hydrochloride
CID 119958960
7-(1-methoxycarbonylisoquinolin-5-yl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072440
7-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072240
7-[4-(methoxymethyl)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072483
7-(3-ethoxycarbonylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072243
7-(3-bromo-5-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072520

Frequently Asked Questions

What is the IUPAC name of 7-(3-chloro-2-cyanophenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 7-(3-chloro-2-cyanophenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (CID 122072371) is 7-(3-chloro-2-cyanophenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 7-(3-chloro-2-cyanophenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 7-(3-chloro-2-cyanophenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is N#Cc1c(Cl)cccc1S(=O)(=O)N1C2CCC1C(C(=O)O)C2.
What is the InChIKey of 7-(3-chloro-2-cyanophenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is DXFDWDQDWNEOFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O4S/c15-11-2-1-3-13(10(11)7-16)22(20,21)17-8-4-5-12(17)9(6-8)14(18)19/h1-3,8-9,12H,4-6H2,(H,18,19).
What are the key properties of 7-(3-chloro-2-cyanophenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
7-(3-chloro-2-cyanophenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 340.79 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-chloro-2-cyanophenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 122072371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).