5-(2-methoxyphenyl)-2-(octylsulfonylamino)benzoic acid

C22H29NO5S — CID 44608931

IUPAC5-(2-methoxyphenyl)-2-(octylsulfonylamino)benzoic acid
SMILESCCCCCCCCS(=O)(=O)Nc1ccc(-c2ccccc2OC)cc1C(=O)O
InChIInChI=1S/C22H29NO5S/c1-3-4-5-6-7-10-15-29(26,27)23-20-14-13-17(16-19(20)22(24)25)18-11-8-9-12-21(18)28-2/h8-9,11-14,16,23H,3-7,10,15H2,1-2H3,(H,24,25)
InChIKeyXJPWCEFMNUMQCM-UHFFFAOYSA-N
MW419.54 g/mol
LogP5.16
Rot. Bonds12

About 5-(2-methoxyphenyl)-2-(octylsulfonylamino)benzoic acid

5-(2-methoxyphenyl)-2-(octylsulfonylamino)benzoic acid (PubChem CID 44608931) has the molecular formula C22H29NO5S and a molecular weight of 419.54 g/mol. Its IUPAC name is 5-(2-methoxyphenyl)-2-(octylsulfonylamino)benzoic acid.

Molecular Properties

Compound Name5-(2-methoxyphenyl)-2-(octylsulfonylamino)benzoic acid
PubChem CID44608931
Molecular FormulaC22H29NO5S
Molecular Weight419.54 g/mol
Exact Mass419.18
IUPAC Name5-(2-methoxyphenyl)-2-(octylsulfonylamino)benzoic acid
SMILESCCCCCCCCS(=O)(=O)Nc1ccc(-c2ccccc2OC)cc1C(=O)O
InChIInChI=1S/C22H29NO5S/c1-3-4-5-6-7-10-15-29(26,27)23-20-14-13-17(16-19(20)22(24)25)18-11-8-9-12-21(18)28-2/h8-9,11-14,16,23H,3-7,10,15H2,1-2H3,(H,24,25)
InChIKeyXJPWCEFMNUMQCM-UHFFFAOYSA-N
XLogP5.16
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.54
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-methoxyphenyl)-2-(octylsulfonylamino)benzoic acid?
The IUPAC name of 5-(2-methoxyphenyl)-2-(octylsulfonylamino)benzoic acid (CID 44608931) is 5-(2-methoxyphenyl)-2-(octylsulfonylamino)benzoic acid.
What is the SMILES notation for 5-(2-methoxyphenyl)-2-(octylsulfonylamino)benzoic acid?
The canonical SMILES for 5-(2-methoxyphenyl)-2-(octylsulfonylamino)benzoic acid is CCCCCCCCS(=O)(=O)Nc1ccc(-c2ccccc2OC)cc1C(=O)O.
What is the InChIKey of 5-(2-methoxyphenyl)-2-(octylsulfonylamino)benzoic acid?
The InChIKey is XJPWCEFMNUMQCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO5S/c1-3-4-5-6-7-10-15-29(26,27)23-20-14-13-17(16-19(20)22(24)25)18-11-8-9-12-21(18)28-2/h8-9,11-14,16,23H,3-7,10,15H2,1-2H3,(H,24,25).
What are the key properties of 5-(2-methoxyphenyl)-2-(octylsulfonylamino)benzoic acid?
5-(2-methoxyphenyl)-2-(octylsulfonylamino)benzoic acid has a molecular weight of 419.54 g/mol, XLogP of 5.16, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methoxyphenyl)-2-(octylsulfonylamino)benzoic acid is sourced from PubChem (CID 44608931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).