3-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]benzoic acid

C20H17NO5S — CID 44669193

IUPAC3-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]benzoic acid
SMILESCOc1ccc(-c2ccc(S(=O)(=O)Nc3cccc(C(=O)O)c3)cc2)cc1
InChIInChI=1S/C20H17NO5S/c1-26-18-9-5-14(6-10-18)15-7-11-19(12-8-15)27(24,25)21-17-4-2-3-16(13-17)20(22)23/h2-13,21H,1H3,(H,22,23)
InChIKeyZBKATECYZDJGSI-UHFFFAOYSA-N
MW383.43 g/mol
LogP3.86
Rot. Bonds6

About 3-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]benzoic acid

3-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]benzoic acid (PubChem CID 44669193) has the molecular formula C20H17NO5S and a molecular weight of 383.43 g/mol. Its IUPAC name is 3-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]benzoic acid.

Molecular Properties

Compound Name3-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]benzoic acid
PubChem CID44669193
Molecular FormulaC20H17NO5S
Molecular Weight383.43 g/mol
Exact Mass383.08
IUPAC Name3-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]benzoic acid
SMILESCOc1ccc(-c2ccc(S(=O)(=O)Nc3cccc(C(=O)O)c3)cc2)cc1
InChIInChI=1S/C20H17NO5S/c1-26-18-9-5-14(6-10-18)15-7-11-19(12-8-15)27(24,25)21-17-4-2-3-16(13-17)20(22)23/h2-13,21H,1H3,(H,22,23)
InChIKeyZBKATECYZDJGSI-UHFFFAOYSA-N
XLogP3.86
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]benzoic acid?
The IUPAC name of 3-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]benzoic acid (CID 44669193) is 3-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]benzoic acid.
What is the SMILES notation for 3-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]benzoic acid?
The canonical SMILES for 3-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]benzoic acid is COc1ccc(-c2ccc(S(=O)(=O)Nc3cccc(C(=O)O)c3)cc2)cc1.
What is the InChIKey of 3-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]benzoic acid?
The InChIKey is ZBKATECYZDJGSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO5S/c1-26-18-9-5-14(6-10-18)15-7-11-19(12-8-15)27(24,25)21-17-4-2-3-16(13-17)20(22)23/h2-13,21H,1H3,(H,22,23).
What are the key properties of 3-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]benzoic acid?
3-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]benzoic acid has a molecular weight of 383.43 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]benzoic acid is sourced from PubChem (CID 44669193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).