3-[[4-(2-methoxyphenoxy)phenyl]sulfonylamino]benzoic acid

C20H17NO6S — CID 3492681

IUPAC3-[[4-(2-methoxyphenoxy)phenyl]sulfonylamino]benzoic acid
SMILESCOc1ccccc1Oc1ccc(S(=O)(=O)Nc2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C20H17NO6S/c1-26-18-7-2-3-8-19(18)27-16-9-11-17(12-10-16)28(24,25)21-15-6-4-5-14(13-15)20(22)23/h2-13,21H,1H3,(H,22,23)
InChIKeyKQGHUSZNYWFNEM-UHFFFAOYSA-N
MW399.42 g/mol
LogP3.99
Rot. Bonds7

About 3-[[4-(2-methoxyphenoxy)phenyl]sulfonylamino]benzoic acid

3-[[4-(2-methoxyphenoxy)phenyl]sulfonylamino]benzoic acid (PubChem CID 3492681) has the molecular formula C20H17NO6S and a molecular weight of 399.42 g/mol. Its IUPAC name is 3-[[4-(2-methoxyphenoxy)phenyl]sulfonylamino]benzoic acid.

Molecular Properties

Compound Name3-[[4-(2-methoxyphenoxy)phenyl]sulfonylamino]benzoic acid
PubChem CID3492681
Molecular FormulaC20H17NO6S
Molecular Weight399.42 g/mol
Exact Mass399.08
IUPAC Name3-[[4-(2-methoxyphenoxy)phenyl]sulfonylamino]benzoic acid
SMILESCOc1ccccc1Oc1ccc(S(=O)(=O)Nc2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C20H17NO6S/c1-26-18-7-2-3-8-19(18)27-16-9-11-17(12-10-16)28(24,25)21-15-6-4-5-14(13-15)20(22)23/h2-13,21H,1H3,(H,22,23)
InChIKeyKQGHUSZNYWFNEM-UHFFFAOYSA-N
XLogP3.99
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.42
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-methoxyphenoxy)phenyl]sulfonylamino]benzoic acid?
The IUPAC name of 3-[[4-(2-methoxyphenoxy)phenyl]sulfonylamino]benzoic acid (CID 3492681) is 3-[[4-(2-methoxyphenoxy)phenyl]sulfonylamino]benzoic acid.
What is the SMILES notation for 3-[[4-(2-methoxyphenoxy)phenyl]sulfonylamino]benzoic acid?
The canonical SMILES for 3-[[4-(2-methoxyphenoxy)phenyl]sulfonylamino]benzoic acid is COc1ccccc1Oc1ccc(S(=O)(=O)Nc2cccc(C(=O)O)c2)cc1.
What is the InChIKey of 3-[[4-(2-methoxyphenoxy)phenyl]sulfonylamino]benzoic acid?
The InChIKey is KQGHUSZNYWFNEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO6S/c1-26-18-7-2-3-8-19(18)27-16-9-11-17(12-10-16)28(24,25)21-15-6-4-5-14(13-15)20(22)23/h2-13,21H,1H3,(H,22,23).
What are the key properties of 3-[[4-(2-methoxyphenoxy)phenyl]sulfonylamino]benzoic acid?
3-[[4-(2-methoxyphenoxy)phenyl]sulfonylamino]benzoic acid has a molecular weight of 399.42 g/mol, XLogP of 3.99, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-methoxyphenoxy)phenyl]sulfonylamino]benzoic acid is sourced from PubChem (CID 3492681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).