4-[benzyl-[(6-methoxy-3-pyridinyl)methyl]sulfamoyl]benzoic acid

C21H20N2O5S — CID 57422381

IUPAC4-[benzyl-[(6-methoxy-3-pyridinyl)methyl]sulfamoyl]benzoic acid
SMILESCOc1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(C(=O)O)cc2)cn1
InChIInChI=1S/C21H20N2O5S/c1-28-20-12-7-17(13-22-20)15-23(14-16-5-3-2-4-6-16)29(26,27)19-10-8-18(9-11-19)21(24)25/h2-13H,14-15H2,1H3,(H,24,25)
InChIKeyGKOMSXRQZWXREN-UHFFFAOYSA-N
MW412.47 g/mol
LogP3.18
Rot. Bonds8

About 4-[benzyl-[(6-methoxy-3-pyridinyl)methyl]sulfamoyl]benzoic acid

4-[benzyl-[(6-methoxy-3-pyridinyl)methyl]sulfamoyl]benzoic acid (PubChem CID 57422381) has the molecular formula C21H20N2O5S and a molecular weight of 412.47 g/mol. Its IUPAC name is 4-[benzyl-[(6-methoxy-3-pyridinyl)methyl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-[benzyl-[(6-methoxy-3-pyridinyl)methyl]sulfamoyl]benzoic acid
PubChem CID57422381
Molecular FormulaC21H20N2O5S
Molecular Weight412.47 g/mol
Exact Mass412.11
IUPAC Name4-[benzyl-[(6-methoxy-3-pyridinyl)methyl]sulfamoyl]benzoic acid
SMILESCOc1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(C(=O)O)cc2)cn1
InChIInChI=1S/C21H20N2O5S/c1-28-20-12-7-17(13-22-20)15-23(14-16-5-3-2-4-6-16)29(26,27)19-10-8-18(9-11-19)21(24)25/h2-13H,14-15H2,1H3,(H,24,25)
InChIKeyGKOMSXRQZWXREN-UHFFFAOYSA-N
XLogP3.18
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[benzyl-[(6-methoxy-3-pyridinyl)methyl]sulfamoyl]benzoic acid?
The IUPAC name of 4-[benzyl-[(6-methoxy-3-pyridinyl)methyl]sulfamoyl]benzoic acid (CID 57422381) is 4-[benzyl-[(6-methoxy-3-pyridinyl)methyl]sulfamoyl]benzoic acid.
What is the SMILES notation for 4-[benzyl-[(6-methoxy-3-pyridinyl)methyl]sulfamoyl]benzoic acid?
The canonical SMILES for 4-[benzyl-[(6-methoxy-3-pyridinyl)methyl]sulfamoyl]benzoic acid is COc1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(C(=O)O)cc2)cn1.
What is the InChIKey of 4-[benzyl-[(6-methoxy-3-pyridinyl)methyl]sulfamoyl]benzoic acid?
The InChIKey is GKOMSXRQZWXREN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5S/c1-28-20-12-7-17(13-22-20)15-23(14-16-5-3-2-4-6-16)29(26,27)19-10-8-18(9-11-19)21(24)25/h2-13H,14-15H2,1H3,(H,24,25).
What are the key properties of 4-[benzyl-[(6-methoxy-3-pyridinyl)methyl]sulfamoyl]benzoic acid?
4-[benzyl-[(6-methoxy-3-pyridinyl)methyl]sulfamoyl]benzoic acid has a molecular weight of 412.47 g/mol, XLogP of 3.18, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzyl-[(6-methoxy-3-pyridinyl)methyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 57422381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).