3-(azepan-1-ylsulfonyl)-5-(3-fluoro-4-pyridinyl)benzoic acid

C18H19FN2O4S — CID 56867259

IUPAC3-(azepan-1-ylsulfonyl)-5-(3-fluoro-4-pyridinyl)benzoic acid
SMILESO=C(O)c1cc(-c2ccncc2F)cc(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C18H19FN2O4S/c19-17-12-20-6-5-16(17)13-9-14(18(22)23)11-15(10-13)26(24,25)21-7-3-1-2-4-8-21/h5-6,9-12H,1-4,7-8H2,(H,22,23)
InChIKeyAVZRIWSIZCKPDQ-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.15
Rot. Bonds4

About 3-(azepan-1-ylsulfonyl)-5-(3-fluoro-4-pyridinyl)benzoic acid

3-(azepan-1-ylsulfonyl)-5-(3-fluoro-4-pyridinyl)benzoic acid (PubChem CID 56867259) has the molecular formula C18H19FN2O4S and a molecular weight of 378.43 g/mol. Its IUPAC name is 3-(azepan-1-ylsulfonyl)-5-(3-fluoro-4-pyridinyl)benzoic acid.

Molecular Properties

Compound Name3-(azepan-1-ylsulfonyl)-5-(3-fluoro-4-pyridinyl)benzoic acid
PubChem CID56867259
Molecular FormulaC18H19FN2O4S
Molecular Weight378.43 g/mol
Exact Mass378.10
IUPAC Name3-(azepan-1-ylsulfonyl)-5-(3-fluoro-4-pyridinyl)benzoic acid
SMILESO=C(O)c1cc(-c2ccncc2F)cc(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C18H19FN2O4S/c19-17-12-20-6-5-16(17)13-9-14(18(22)23)11-15(10-13)26(24,25)21-7-3-1-2-4-8-21/h5-6,9-12H,1-4,7-8H2,(H,22,23)
InChIKeyAVZRIWSIZCKPDQ-UHFFFAOYSA-N
XLogP3.15
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.15
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-(3-fluoro-4-pyridinyl)benzoic acid?
The IUPAC name of 3-(azepan-1-ylsulfonyl)-5-(3-fluoro-4-pyridinyl)benzoic acid (CID 56867259) is 3-(azepan-1-ylsulfonyl)-5-(3-fluoro-4-pyridinyl)benzoic acid.
What is the SMILES notation for 3-(azepan-1-ylsulfonyl)-5-(3-fluoro-4-pyridinyl)benzoic acid?
The canonical SMILES for 3-(azepan-1-ylsulfonyl)-5-(3-fluoro-4-pyridinyl)benzoic acid is O=C(O)c1cc(-c2ccncc2F)cc(S(=O)(=O)N2CCCCCC2)c1.
What is the InChIKey of 3-(azepan-1-ylsulfonyl)-5-(3-fluoro-4-pyridinyl)benzoic acid?
The InChIKey is AVZRIWSIZCKPDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O4S/c19-17-12-20-6-5-16(17)13-9-14(18(22)23)11-15(10-13)26(24,25)21-7-3-1-2-4-8-21/h5-6,9-12H,1-4,7-8H2,(H,22,23).
What are the key properties of 3-(azepan-1-ylsulfonyl)-5-(3-fluoro-4-pyridinyl)benzoic acid?
3-(azepan-1-ylsulfonyl)-5-(3-fluoro-4-pyridinyl)benzoic acid has a molecular weight of 378.43 g/mol, XLogP of 3.15, 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-(3-fluoro-4-pyridinyl)benzoic acid is sourced from PubChem (CID 56867259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).