3-(azepan-1-ylsulfonyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)benzoic acid

C21H23NO6S — CID 56880851

IUPAC3-(azepan-1-ylsulfonyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)benzoic acid
SMILESO=C(O)c1cc(-c2ccc3c(c2)OCCO3)cc(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C21H23NO6S/c23-21(24)17-11-16(15-5-6-19-20(14-15)28-10-9-27-19)12-18(13-17)29(25,26)22-7-3-1-2-4-8-22/h5-6,11-14H,1-4,7-10H2,(H,23,24)
InChIKeyMZMSXACTJYGVEG-UHFFFAOYSA-N
MW417.48 g/mol
LogP3.39
Rot. Bonds4

About 3-(azepan-1-ylsulfonyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)benzoic acid

3-(azepan-1-ylsulfonyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)benzoic acid (PubChem CID 56880851) has the molecular formula C21H23NO6S and a molecular weight of 417.48 g/mol. Its IUPAC name is 3-(azepan-1-ylsulfonyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)benzoic acid.

Molecular Properties

Compound Name3-(azepan-1-ylsulfonyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)benzoic acid
PubChem CID56880851
Molecular FormulaC21H23NO6S
Molecular Weight417.48 g/mol
Exact Mass417.12
IUPAC Name3-(azepan-1-ylsulfonyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)benzoic acid
SMILESO=C(O)c1cc(-c2ccc3c(c2)OCCO3)cc(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C21H23NO6S/c23-21(24)17-11-16(15-5-6-19-20(14-15)28-10-9-27-19)12-18(13-17)29(25,26)22-7-3-1-2-4-8-22/h5-6,11-14H,1-4,7-10H2,(H,23,24)
InChIKeyMZMSXACTJYGVEG-UHFFFAOYSA-N
XLogP3.39
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-ylsulfonyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)benzoic acid?
The IUPAC name of 3-(azepan-1-ylsulfonyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)benzoic acid (CID 56880851) is 3-(azepan-1-ylsulfonyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)benzoic acid.
What is the SMILES notation for 3-(azepan-1-ylsulfonyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)benzoic acid?
The canonical SMILES for 3-(azepan-1-ylsulfonyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)benzoic acid is O=C(O)c1cc(-c2ccc3c(c2)OCCO3)cc(S(=O)(=O)N2CCCCCC2)c1.
What is the InChIKey of 3-(azepan-1-ylsulfonyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)benzoic acid?
The InChIKey is MZMSXACTJYGVEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO6S/c23-21(24)17-11-16(15-5-6-19-20(14-15)28-10-9-27-19)12-18(13-17)29(25,26)22-7-3-1-2-4-8-22/h5-6,11-14H,1-4,7-10H2,(H,23,24).
What are the key properties of 3-(azepan-1-ylsulfonyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)benzoic acid?
3-(azepan-1-ylsulfonyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)benzoic acid has a molecular weight of 417.48 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-ylsulfonyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)benzoic acid is sourced from PubChem (CID 56880851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).