4-phenoxy-5-sulfamoyl-2-(thiophen-2-ylmethylamino)benzoic acid

C18H16N2O5S2 — CID 21487313

IUPAC4-phenoxy-5-sulfamoyl-2-(thiophen-2-ylmethylamino)benzoic acid
SMILESNS(=O)(=O)c1cc(C(=O)O)c(NCc2cccs2)cc1Oc1ccccc1
InChIInChI=1S/C18H16N2O5S2/c19-27(23,24)17-9-14(18(21)22)15(20-11-13-7-4-8-26-13)10-16(17)25-12-5-2-1-3-6-12/h1-10,20H,11H2,(H,21,22)(H2,19,23,24)
InChIKeyIAIYHTQKLYVNNO-UHFFFAOYSA-N
MW404.47 g/mol
LogP3.50
Rot. Bonds7

About 4-phenoxy-5-sulfamoyl-2-(thiophen-2-ylmethylamino)benzoic acid

4-phenoxy-5-sulfamoyl-2-(thiophen-2-ylmethylamino)benzoic acid (PubChem CID 21487313) has the molecular formula C18H16N2O5S2 and a molecular weight of 404.47 g/mol. Its IUPAC name is 4-phenoxy-5-sulfamoyl-2-(thiophen-2-ylmethylamino)benzoic acid.

Molecular Properties

Compound Name4-phenoxy-5-sulfamoyl-2-(thiophen-2-ylmethylamino)benzoic acid
PubChem CID21487313
Molecular FormulaC18H16N2O5S2
Molecular Weight404.47 g/mol
Exact Mass404.05
IUPAC Name4-phenoxy-5-sulfamoyl-2-(thiophen-2-ylmethylamino)benzoic acid
SMILESNS(=O)(=O)c1cc(C(=O)O)c(NCc2cccs2)cc1Oc1ccccc1
InChIInChI=1S/C18H16N2O5S2/c19-27(23,24)17-9-14(18(21)22)15(20-11-13-7-4-8-26-13)10-16(17)25-12-5-2-1-3-6-12/h1-10,20H,11H2,(H,21,22)(H2,19,23,24)
InChIKeyIAIYHTQKLYVNNO-UHFFFAOYSA-N
XLogP3.50
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-phenoxy-5-sulfamoyl-2-(thiophen-2-ylmethylamino)benzoic acid?
The IUPAC name of 4-phenoxy-5-sulfamoyl-2-(thiophen-2-ylmethylamino)benzoic acid (CID 21487313) is 4-phenoxy-5-sulfamoyl-2-(thiophen-2-ylmethylamino)benzoic acid.
What is the SMILES notation for 4-phenoxy-5-sulfamoyl-2-(thiophen-2-ylmethylamino)benzoic acid?
The canonical SMILES for 4-phenoxy-5-sulfamoyl-2-(thiophen-2-ylmethylamino)benzoic acid is NS(=O)(=O)c1cc(C(=O)O)c(NCc2cccs2)cc1Oc1ccccc1.
What is the InChIKey of 4-phenoxy-5-sulfamoyl-2-(thiophen-2-ylmethylamino)benzoic acid?
The InChIKey is IAIYHTQKLYVNNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O5S2/c19-27(23,24)17-9-14(18(21)22)15(20-11-13-7-4-8-26-13)10-16(17)25-12-5-2-1-3-6-12/h1-10,20H,11H2,(H,21,22)(H2,19,23,24).
What are the key properties of 4-phenoxy-5-sulfamoyl-2-(thiophen-2-ylmethylamino)benzoic acid?
4-phenoxy-5-sulfamoyl-2-(thiophen-2-ylmethylamino)benzoic acid has a molecular weight of 404.47 g/mol, XLogP of 3.50, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenoxy-5-sulfamoyl-2-(thiophen-2-ylmethylamino)benzoic acid is sourced from PubChem (CID 21487313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).