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

C19H14ClNO5S — CID 3530953

IUPAC3-[[4-(2-chlorophenoxy)phenyl]sulfonylamino]benzoic acid
SMILESO=C(O)c1cccc(NS(=O)(=O)c2ccc(Oc3ccccc3Cl)cc2)c1
InChIInChI=1S/C19H14ClNO5S/c20-17-6-1-2-7-18(17)26-15-8-10-16(11-9-15)27(24,25)21-14-5-3-4-13(12-14)19(22)23/h1-12,21H,(H,22,23)
InChIKeyQXSFFURZDXELKC-UHFFFAOYSA-N
MW403.84 g/mol
LogP4.63
Rot. Bonds6

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

3-[[4-(2-chlorophenoxy)phenyl]sulfonylamino]benzoic acid (PubChem CID 3530953) has the molecular formula C19H14ClNO5S and a molecular weight of 403.84 g/mol. Its IUPAC name is 3-[[4-(2-chlorophenoxy)phenyl]sulfonylamino]benzoic acid.

Molecular Properties

Compound Name3-[[4-(2-chlorophenoxy)phenyl]sulfonylamino]benzoic acid
PubChem CID3530953
Molecular FormulaC19H14ClNO5S
Molecular Weight403.84 g/mol
Exact Mass403.03
IUPAC Name3-[[4-(2-chlorophenoxy)phenyl]sulfonylamino]benzoic acid
SMILESO=C(O)c1cccc(NS(=O)(=O)c2ccc(Oc3ccccc3Cl)cc2)c1
InChIInChI=1S/C19H14ClNO5S/c20-17-6-1-2-7-18(17)26-15-8-10-16(11-9-15)27(24,25)21-14-5-3-4-13(12-14)19(22)23/h1-12,21H,(H,22,23)
InChIKeyQXSFFURZDXELKC-UHFFFAOYSA-N
XLogP4.63
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.84
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-chlorophenoxy)phenyl]sulfonylamino]benzoic acid?
The IUPAC name of 3-[[4-(2-chlorophenoxy)phenyl]sulfonylamino]benzoic acid (CID 3530953) is 3-[[4-(2-chlorophenoxy)phenyl]sulfonylamino]benzoic acid.
What is the SMILES notation for 3-[[4-(2-chlorophenoxy)phenyl]sulfonylamino]benzoic acid?
The canonical SMILES for 3-[[4-(2-chlorophenoxy)phenyl]sulfonylamino]benzoic acid is O=C(O)c1cccc(NS(=O)(=O)c2ccc(Oc3ccccc3Cl)cc2)c1.
What is the InChIKey of 3-[[4-(2-chlorophenoxy)phenyl]sulfonylamino]benzoic acid?
The InChIKey is QXSFFURZDXELKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClNO5S/c20-17-6-1-2-7-18(17)26-15-8-10-16(11-9-15)27(24,25)21-14-5-3-4-13(12-14)19(22)23/h1-12,21H,(H,22,23).
What are the key properties of 3-[[4-(2-chlorophenoxy)phenyl]sulfonylamino]benzoic acid?
3-[[4-(2-chlorophenoxy)phenyl]sulfonylamino]benzoic acid has a molecular weight of 403.84 g/mol, XLogP of 4.63, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-chlorophenoxy)phenyl]sulfonylamino]benzoic acid is sourced from PubChem (CID 3530953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).