4-benzyl-2-(furan-3-ylmethylamino)-5-sulfamoylbenzoic acid

C19H18N2O5S — CID 21499075

IUPAC4-benzyl-2-(furan-3-ylmethylamino)-5-sulfamoylbenzoic acid
SMILESNS(=O)(=O)c1cc(C(=O)O)c(NCc2ccoc2)cc1Cc1ccccc1
InChIInChI=1S/C19H18N2O5S/c20-27(24,25)18-10-16(19(22)23)17(21-11-14-6-7-26-12-14)9-15(18)8-13-4-2-1-3-5-13/h1-7,9-10,12,21H,8,11H2,(H,22,23)(H2,20,24,25)
InChIKeyRRTIOKZWDKXMAU-UHFFFAOYSA-N
MW386.43 g/mol
LogP2.83
Rot. Bonds7

About 4-benzyl-2-(furan-3-ylmethylamino)-5-sulfamoylbenzoic acid

4-benzyl-2-(furan-3-ylmethylamino)-5-sulfamoylbenzoic acid (PubChem CID 21499075) has the molecular formula C19H18N2O5S and a molecular weight of 386.43 g/mol. Its IUPAC name is 4-benzyl-2-(furan-3-ylmethylamino)-5-sulfamoylbenzoic acid.

Molecular Properties

Compound Name4-benzyl-2-(furan-3-ylmethylamino)-5-sulfamoylbenzoic acid
PubChem CID21499075
Molecular FormulaC19H18N2O5S
Molecular Weight386.43 g/mol
Exact Mass386.09
IUPAC Name4-benzyl-2-(furan-3-ylmethylamino)-5-sulfamoylbenzoic acid
SMILESNS(=O)(=O)c1cc(C(=O)O)c(NCc2ccoc2)cc1Cc1ccccc1
InChIInChI=1S/C19H18N2O5S/c20-27(24,25)18-10-16(19(22)23)17(21-11-14-6-7-26-12-14)9-15(18)8-13-4-2-1-3-5-13/h1-7,9-10,12,21H,8,11H2,(H,22,23)(H2,20,24,25)
InChIKeyRRTIOKZWDKXMAU-UHFFFAOYSA-N
XLogP2.83
TPSA122.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2-(furan-3-ylmethylamino)-5-sulfamoylbenzoic acid?
The IUPAC name of 4-benzyl-2-(furan-3-ylmethylamino)-5-sulfamoylbenzoic acid (CID 21499075) is 4-benzyl-2-(furan-3-ylmethylamino)-5-sulfamoylbenzoic acid.
What is the SMILES notation for 4-benzyl-2-(furan-3-ylmethylamino)-5-sulfamoylbenzoic acid?
The canonical SMILES for 4-benzyl-2-(furan-3-ylmethylamino)-5-sulfamoylbenzoic acid is NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccoc2)cc1Cc1ccccc1.
What is the InChIKey of 4-benzyl-2-(furan-3-ylmethylamino)-5-sulfamoylbenzoic acid?
The InChIKey is RRTIOKZWDKXMAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O5S/c20-27(24,25)18-10-16(19(22)23)17(21-11-14-6-7-26-12-14)9-15(18)8-13-4-2-1-3-5-13/h1-7,9-10,12,21H,8,11H2,(H,22,23)(H2,20,24,25).
What are the key properties of 4-benzyl-2-(furan-3-ylmethylamino)-5-sulfamoylbenzoic acid?
4-benzyl-2-(furan-3-ylmethylamino)-5-sulfamoylbenzoic acid has a molecular weight of 386.43 g/mol, XLogP of 2.83, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-(furan-3-ylmethylamino)-5-sulfamoylbenzoic acid is sourced from PubChem (CID 21499075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).