3-chloro-4-[(8-oxo-2,7-diazaspiro[4.4]nonan-2-yl)sulfonyl]benzoic acid

C14H15ClN2O5S — CID 146128948

IUPAC3-chloro-4-[(8-oxo-2,7-diazaspiro[4.4]nonan-2-yl)sulfonyl]benzoic acid
SMILESO=C1CC2(CCN(S(=O)(=O)c3ccc(C(=O)O)cc3Cl)C2)CN1
InChIInChI=1S/C14H15ClN2O5S/c15-10-5-9(13(19)20)1-2-11(10)23(21,22)17-4-3-14(8-17)6-12(18)16-7-14/h1-2,5H,3-4,6-8H2,(H,16,18)(H,19,20)
InChIKeyPABSENWUNOSHGT-UHFFFAOYSA-N
MW358.80 g/mol
LogP0.94
Rot. Bonds3

About 3-chloro-4-[(8-oxo-2,7-diazaspiro[4.4]nonan-2-yl)sulfonyl]benzoic acid

3-chloro-4-[(8-oxo-2,7-diazaspiro[4.4]nonan-2-yl)sulfonyl]benzoic acid (PubChem CID 146128948) has the molecular formula C14H15ClN2O5S and a molecular weight of 358.80 g/mol. Its IUPAC name is 3-chloro-4-[(8-oxo-2,7-diazaspiro[4.4]nonan-2-yl)sulfonyl]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[(8-oxo-2,7-diazaspiro[4.4]nonan-2-yl)sulfonyl]benzoic acid
PubChem CID146128948
Molecular FormulaC14H15ClN2O5S
Molecular Weight358.80 g/mol
Exact Mass358.04
IUPAC Name3-chloro-4-[(8-oxo-2,7-diazaspiro[4.4]nonan-2-yl)sulfonyl]benzoic acid
SMILESO=C1CC2(CCN(S(=O)(=O)c3ccc(C(=O)O)cc3Cl)C2)CN1
InChIInChI=1S/C14H15ClN2O5S/c15-10-5-9(13(19)20)1-2-11(10)23(21,22)17-4-3-14(8-17)6-12(18)16-7-14/h1-2,5H,3-4,6-8H2,(H,16,18)(H,19,20)
InChIKeyPABSENWUNOSHGT-UHFFFAOYSA-N
XLogP0.94
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.80
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(8-oxo-2,7-diazaspiro[4.4]nonan-2-yl)sulfonyl]benzoic acid?
The IUPAC name of 3-chloro-4-[(8-oxo-2,7-diazaspiro[4.4]nonan-2-yl)sulfonyl]benzoic acid (CID 146128948) is 3-chloro-4-[(8-oxo-2,7-diazaspiro[4.4]nonan-2-yl)sulfonyl]benzoic acid.
What is the SMILES notation for 3-chloro-4-[(8-oxo-2,7-diazaspiro[4.4]nonan-2-yl)sulfonyl]benzoic acid?
The canonical SMILES for 3-chloro-4-[(8-oxo-2,7-diazaspiro[4.4]nonan-2-yl)sulfonyl]benzoic acid is O=C1CC2(CCN(S(=O)(=O)c3ccc(C(=O)O)cc3Cl)C2)CN1.
What is the InChIKey of 3-chloro-4-[(8-oxo-2,7-diazaspiro[4.4]nonan-2-yl)sulfonyl]benzoic acid?
The InChIKey is PABSENWUNOSHGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O5S/c15-10-5-9(13(19)20)1-2-11(10)23(21,22)17-4-3-14(8-17)6-12(18)16-7-14/h1-2,5H,3-4,6-8H2,(H,16,18)(H,19,20).
What are the key properties of 3-chloro-4-[(8-oxo-2,7-diazaspiro[4.4]nonan-2-yl)sulfonyl]benzoic acid?
3-chloro-4-[(8-oxo-2,7-diazaspiro[4.4]nonan-2-yl)sulfonyl]benzoic acid has a molecular weight of 358.80 g/mol, XLogP of 0.94, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(8-oxo-2,7-diazaspiro[4.4]nonan-2-yl)sulfonyl]benzoic acid is sourced from PubChem (CID 146128948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).