2-chloro-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)benzoic acid

C13H14ClNO5S — CID 66391343

IUPAC2-chloro-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)benzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)N2CC3CCC(C2)O3)ccc1Cl
InChIInChI=1S/C13H14ClNO5S/c14-12-4-3-10(5-11(12)13(16)17)21(18,19)15-6-8-1-2-9(7-15)20-8/h3-5,8-9H,1-2,6-7H2,(H,16,17)
InChIKeyYZIJTJQDQJSVDA-UHFFFAOYSA-N
MW331.78 g/mol
LogP1.59
Rot. Bonds3

About 2-chloro-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)benzoic acid

2-chloro-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)benzoic acid (PubChem CID 66391343) has the molecular formula C13H14ClNO5S and a molecular weight of 331.78 g/mol. Its IUPAC name is 2-chloro-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)benzoic acid.

Molecular Properties

Compound Name2-chloro-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)benzoic acid
PubChem CID66391343
Molecular FormulaC13H14ClNO5S
Molecular Weight331.78 g/mol
Exact Mass331.03
IUPAC Name2-chloro-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)benzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)N2CC3CCC(C2)O3)ccc1Cl
InChIInChI=1S/C13H14ClNO5S/c14-12-4-3-10(5-11(12)13(16)17)21(18,19)15-6-8-1-2-9(7-15)20-8/h3-5,8-9H,1-2,6-7H2,(H,16,17)
InChIKeyYZIJTJQDQJSVDA-UHFFFAOYSA-N
XLogP1.59
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.78
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)aniline
CID 66391099
2-chloro-5-(3,4-dimethylpyrrolidin-1-yl)sulfonylbenzoic acid
CID 79188651
2-chloro-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid
CID 22012946
2-chloro-5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylbenzoic acid
CID 30053258
5-[[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]sulfonyl]-2-chlorobenzoic acid
CID 154811374
2-fluoro-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)aniline
CID 66392269
2-chloro-4-[(3R,5S)-3,5-difluoropiperidin-1-yl]sulfonylbenzoic acid
CID 167775188
2-chloro-5-[4-[4-(furan-3-yl)phenyl]piperidin-1-yl]sulfonylbenzoic acid
CID 171676449
3-[4-(chloromethyl)phenyl]sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane
CID 66371637
3-(4-bromo-3-methylphenyl)sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane
CID 66369738
2-chloro-5-(3-ethyl-3-hydroxyazetidin-1-yl)sulfonylbenzoic acid
CID 107215656
5-(2,6-dimethylmorpholin-4-yl)sulfonyl-2-fluorobenzoic acid
CID 43078608

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)benzoic acid?
The IUPAC name of 2-chloro-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)benzoic acid (CID 66391343) is 2-chloro-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)benzoic acid.
What is the SMILES notation for 2-chloro-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)benzoic acid?
The canonical SMILES for 2-chloro-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)benzoic acid is O=C(O)c1cc(S(=O)(=O)N2CC3CCC(C2)O3)ccc1Cl.
What is the InChIKey of 2-chloro-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)benzoic acid?
The InChIKey is YZIJTJQDQJSVDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO5S/c14-12-4-3-10(5-11(12)13(16)17)21(18,19)15-6-8-1-2-9(7-15)20-8/h3-5,8-9H,1-2,6-7H2,(H,16,17).
What are the key properties of 2-chloro-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)benzoic acid?
2-chloro-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)benzoic acid has a molecular weight of 331.78 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)benzoic acid is sourced from PubChem (CID 66391343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).