3-(azepan-1-ylsulfonyl)-5-pyridin-3-ylbenzoic acid

C18H20N2O4S — CID 56865261

IUPAC3-(azepan-1-ylsulfonyl)-5-pyridin-3-ylbenzoic acid
SMILESO=C(O)c1cc(-c2cccnc2)cc(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C18H20N2O4S/c21-18(22)16-10-15(14-6-5-7-19-13-14)11-17(12-16)25(23,24)20-8-3-1-2-4-9-20/h5-7,10-13H,1-4,8-9H2,(H,21,22)
InChIKeyGSFNHQDIJCWNAR-UHFFFAOYSA-N
MW360.44 g/mol
LogP3.01
Rot. Bonds4

About 3-(azepan-1-ylsulfonyl)-5-pyridin-3-ylbenzoic acid

3-(azepan-1-ylsulfonyl)-5-pyridin-3-ylbenzoic acid (PubChem CID 56865261) has the molecular formula C18H20N2O4S and a molecular weight of 360.44 g/mol. Its IUPAC name is 3-(azepan-1-ylsulfonyl)-5-pyridin-3-ylbenzoic acid.

Molecular Properties

Compound Name3-(azepan-1-ylsulfonyl)-5-pyridin-3-ylbenzoic acid
PubChem CID56865261
Molecular FormulaC18H20N2O4S
Molecular Weight360.44 g/mol
Exact Mass360.11
IUPAC Name3-(azepan-1-ylsulfonyl)-5-pyridin-3-ylbenzoic acid
SMILESO=C(O)c1cc(-c2cccnc2)cc(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C18H20N2O4S/c21-18(22)16-10-15(14-6-5-7-19-13-14)11-17(12-16)25(23,24)20-8-3-1-2-4-9-20/h5-7,10-13H,1-4,8-9H2,(H,21,22)
InChIKeyGSFNHQDIJCWNAR-UHFFFAOYSA-N
XLogP3.01
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-ylsulfonyl)-5-pyridin-3-ylbenzoic acid?
The IUPAC name of 3-(azepan-1-ylsulfonyl)-5-pyridin-3-ylbenzoic acid (CID 56865261) is 3-(azepan-1-ylsulfonyl)-5-pyridin-3-ylbenzoic acid.
What is the SMILES notation for 3-(azepan-1-ylsulfonyl)-5-pyridin-3-ylbenzoic acid?
The canonical SMILES for 3-(azepan-1-ylsulfonyl)-5-pyridin-3-ylbenzoic acid is O=C(O)c1cc(-c2cccnc2)cc(S(=O)(=O)N2CCCCCC2)c1.
What is the InChIKey of 3-(azepan-1-ylsulfonyl)-5-pyridin-3-ylbenzoic acid?
The InChIKey is GSFNHQDIJCWNAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4S/c21-18(22)16-10-15(14-6-5-7-19-13-14)11-17(12-16)25(23,24)20-8-3-1-2-4-9-20/h5-7,10-13H,1-4,8-9H2,(H,21,22).
What are the key properties of 3-(azepan-1-ylsulfonyl)-5-pyridin-3-ylbenzoic acid?
3-(azepan-1-ylsulfonyl)-5-pyridin-3-ylbenzoic acid has a molecular weight of 360.44 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-ylsulfonyl)-5-pyridin-3-ylbenzoic acid is sourced from PubChem (CID 56865261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).