6-(benzenesulfonylmethyl)-3-(furan-3-yl)-2-(2-methyliminoethylamino)benzoic acid

C21H20N2O5S — CID 123656338

IUPAC6-(benzenesulfonylmethyl)-3-(furan-3-yl)-2-(2-methyliminoethylamino)benzoic acid
SMILESC/N=C/CNc1c(-c2ccoc2)ccc(CS(=O)(=O)c2ccccc2)c1C(=O)O
InChIInChI=1S/C21H20N2O5S/c1-22-10-11-23-20-18(15-9-12-28-13-15)8-7-16(19(20)21(24)25)14-29(26,27)17-5-3-2-4-6-17/h2-10,12-13,23H,11,14H2,1H3,(H,24,25)/b22-10+
InChIKeyRONBMGXTNZKBQL-LSHDLFTRSA-N
MW412.47 g/mol
LogP3.73
Rot. Bonds8

About 6-(benzenesulfonylmethyl)-3-(furan-3-yl)-2-(2-methyliminoethylamino)benzoic acid

6-(benzenesulfonylmethyl)-3-(furan-3-yl)-2-(2-methyliminoethylamino)benzoic acid (PubChem CID 123656338) has the molecular formula C21H20N2O5S and a molecular weight of 412.47 g/mol. Its IUPAC name is 6-(benzenesulfonylmethyl)-3-(furan-3-yl)-2-(2-methyliminoethylamino)benzoic acid.

Molecular Properties

Compound Name6-(benzenesulfonylmethyl)-3-(furan-3-yl)-2-(2-methyliminoethylamino)benzoic acid
PubChem CID123656338
Molecular FormulaC21H20N2O5S
Molecular Weight412.47 g/mol
Exact Mass412.11
IUPAC Name6-(benzenesulfonylmethyl)-3-(furan-3-yl)-2-(2-methyliminoethylamino)benzoic acid
SMILESC/N=C/CNc1c(-c2ccoc2)ccc(CS(=O)(=O)c2ccccc2)c1C(=O)O
InChIInChI=1S/C21H20N2O5S/c1-22-10-11-23-20-18(15-9-12-28-13-15)8-7-16(19(20)21(24)25)14-29(26,27)17-5-3-2-4-6-17/h2-10,12-13,23H,11,14H2,1H3,(H,24,25)/b22-10+
InChIKeyRONBMGXTNZKBQL-LSHDLFTRSA-N
XLogP3.73
TPSA108.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(benzenesulfonylmethyl)-3-(furan-3-yl)-2-(2-methyliminoethylamino)benzoic acid?
The IUPAC name of 6-(benzenesulfonylmethyl)-3-(furan-3-yl)-2-(2-methyliminoethylamino)benzoic acid (CID 123656338) is 6-(benzenesulfonylmethyl)-3-(furan-3-yl)-2-(2-methyliminoethylamino)benzoic acid.
What is the SMILES notation for 6-(benzenesulfonylmethyl)-3-(furan-3-yl)-2-(2-methyliminoethylamino)benzoic acid?
The canonical SMILES for 6-(benzenesulfonylmethyl)-3-(furan-3-yl)-2-(2-methyliminoethylamino)benzoic acid is C/N=C/CNc1c(-c2ccoc2)ccc(CS(=O)(=O)c2ccccc2)c1C(=O)O.
What is the InChIKey of 6-(benzenesulfonylmethyl)-3-(furan-3-yl)-2-(2-methyliminoethylamino)benzoic acid?
The InChIKey is RONBMGXTNZKBQL-LSHDLFTRSA-N. The full InChI is InChI=1S/C21H20N2O5S/c1-22-10-11-23-20-18(15-9-12-28-13-15)8-7-16(19(20)21(24)25)14-29(26,27)17-5-3-2-4-6-17/h2-10,12-13,23H,11,14H2,1H3,(H,24,25)/b22-10+.
What are the key properties of 6-(benzenesulfonylmethyl)-3-(furan-3-yl)-2-(2-methyliminoethylamino)benzoic acid?
6-(benzenesulfonylmethyl)-3-(furan-3-yl)-2-(2-methyliminoethylamino)benzoic acid has a molecular weight of 412.47 g/mol, XLogP of 3.73, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(benzenesulfonylmethyl)-3-(furan-3-yl)-2-(2-methyliminoethylamino)benzoic acid is sourced from PubChem (CID 123656338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).