3-[[4-(pyridin-4-ylmethyl)phenyl]sulfamoyl]benzoic acid

C19H16N2O4S — CID 4848534

IUPAC3-[[4-(pyridin-4-ylmethyl)phenyl]sulfamoyl]benzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)Nc2ccc(Cc3ccncc3)cc2)c1
InChIInChI=1S/C19H16N2O4S/c22-19(23)16-2-1-3-18(13-16)26(24,25)21-17-6-4-14(5-7-17)12-15-8-10-20-11-9-15/h1-11,13,21H,12H2,(H,22,23)
InChIKeyYEBLBKMRVAXGKY-UHFFFAOYSA-N
MW368.41 g/mol
LogP3.17
Rot. Bonds6

About 3-[[4-(pyridin-4-ylmethyl)phenyl]sulfamoyl]benzoic acid

3-[[4-(pyridin-4-ylmethyl)phenyl]sulfamoyl]benzoic acid (PubChem CID 4848534) has the molecular formula C19H16N2O4S and a molecular weight of 368.41 g/mol. Its IUPAC name is 3-[[4-(pyridin-4-ylmethyl)phenyl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-(pyridin-4-ylmethyl)phenyl]sulfamoyl]benzoic acid
PubChem CID4848534
Molecular FormulaC19H16N2O4S
Molecular Weight368.41 g/mol
Exact Mass368.08
IUPAC Name3-[[4-(pyridin-4-ylmethyl)phenyl]sulfamoyl]benzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)Nc2ccc(Cc3ccncc3)cc2)c1
InChIInChI=1S/C19H16N2O4S/c22-19(23)16-2-1-3-18(13-16)26(24,25)21-17-6-4-14(5-7-17)12-15-8-10-20-11-9-15/h1-11,13,21H,12H2,(H,22,23)
InChIKeyYEBLBKMRVAXGKY-UHFFFAOYSA-N
XLogP3.17
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(pyridin-4-ylmethyl)phenyl]sulfamoyl]benzoic acid?
The IUPAC name of 3-[[4-(pyridin-4-ylmethyl)phenyl]sulfamoyl]benzoic acid (CID 4848534) is 3-[[4-(pyridin-4-ylmethyl)phenyl]sulfamoyl]benzoic acid.
What is the SMILES notation for 3-[[4-(pyridin-4-ylmethyl)phenyl]sulfamoyl]benzoic acid?
The canonical SMILES for 3-[[4-(pyridin-4-ylmethyl)phenyl]sulfamoyl]benzoic acid is O=C(O)c1cccc(S(=O)(=O)Nc2ccc(Cc3ccncc3)cc2)c1.
What is the InChIKey of 3-[[4-(pyridin-4-ylmethyl)phenyl]sulfamoyl]benzoic acid?
The InChIKey is YEBLBKMRVAXGKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O4S/c22-19(23)16-2-1-3-18(13-16)26(24,25)21-17-6-4-14(5-7-17)12-15-8-10-20-11-9-15/h1-11,13,21H,12H2,(H,22,23).
What are the key properties of 3-[[4-(pyridin-4-ylmethyl)phenyl]sulfamoyl]benzoic acid?
3-[[4-(pyridin-4-ylmethyl)phenyl]sulfamoyl]benzoic acid has a molecular weight of 368.41 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(pyridin-4-ylmethyl)phenyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 4848534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).