4-chloro-3-[5-[[2-(4-sulfamoylphenyl)ethylamino]methyl]furan-2-yl]benzoic acid

C20H19ClN2O5S — CID 17212952

IUPAC4-chloro-3-[5-[[2-(4-sulfamoylphenyl)ethylamino]methyl]furan-2-yl]benzoic acid
SMILESNS(=O)(=O)c1ccc(CCNCc2ccc(-c3cc(C(=O)O)ccc3Cl)o2)cc1
InChIInChI=1S/C20H19ClN2O5S/c21-18-7-3-14(20(24)25)11-17(18)19-8-4-15(28-19)12-23-10-9-13-1-5-16(6-2-13)29(22,26)27/h1-8,11,23H,9-10,12H2,(H,24,25)(H2,22,26,27)
InChIKeyXAWXSNMDVQAXIA-UHFFFAOYSA-N
MW434.90 g/mol
LogP3.28
Rot. Bonds8

About 4-chloro-3-[5-[[2-(4-sulfamoylphenyl)ethylamino]methyl]furan-2-yl]benzoic acid

4-chloro-3-[5-[[2-(4-sulfamoylphenyl)ethylamino]methyl]furan-2-yl]benzoic acid (PubChem CID 17212952) has the molecular formula C20H19ClN2O5S and a molecular weight of 434.90 g/mol. Its IUPAC name is 4-chloro-3-[5-[[2-(4-sulfamoylphenyl)ethylamino]methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[5-[[2-(4-sulfamoylphenyl)ethylamino]methyl]furan-2-yl]benzoic acid
PubChem CID17212952
Molecular FormulaC20H19ClN2O5S
Molecular Weight434.90 g/mol
Exact Mass434.07
IUPAC Name4-chloro-3-[5-[[2-(4-sulfamoylphenyl)ethylamino]methyl]furan-2-yl]benzoic acid
SMILESNS(=O)(=O)c1ccc(CCNCc2ccc(-c3cc(C(=O)O)ccc3Cl)o2)cc1
InChIInChI=1S/C20H19ClN2O5S/c21-18-7-3-14(20(24)25)11-17(18)19-8-4-15(28-19)12-23-10-9-13-1-5-16(6-2-13)29(22,26)27/h1-8,11,23H,9-10,12H2,(H,24,25)(H2,22,26,27)
InChIKeyXAWXSNMDVQAXIA-UHFFFAOYSA-N
XLogP3.28
TPSA122.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.90
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-chloro-3-[5-[[2-(4-sulfamoylphenyl)ethylamino]methyl]furan-2-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-chloro-3-[5-[(furan-2-ylmethylamino)methyl]furan-2-yl]benzoic acid
CID 17212980
4-chloro-3-[5-[(prop-2-enylamino)methyl]furan-2-yl]benzoic acid;hydrochloride
CID 17212943
4-chloro-3-[5-[[3-(dibutylamino)propylamino]methyl]furan-2-yl]benzoic acid
CID 17214899
4-[2-[[5-(4-bromophenyl)furan-2-yl]methylamino]ethyl]benzenesulfonamide;hydrochloride
CID 17332241
4-chloro-3-[5-[(cyclohexylamino)methyl]furan-2-yl]benzoic acid;hydrochloride
CID 17212895
N-[[5-(2-chlorophenyl)furan-2-yl]methyl]-2-(4-fluorophenyl)ethanamine;hydrochloride
CID 17056556
4-[2-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methylamino]ethyl]benzenesulfonamide
CID 177234133
4-[2-[(4,5-dibromothiophen-2-yl)methylamino]ethyl]benzenesulfonamide
CID 102835092
2-(3,4-dichlorophenyl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 4784267
N-(3-chloro-4-methylphenyl)-2-[2-(4-sulfamoylphenyl)ethylamino]acetamide
CID 109002575
N-[[5-(2,5-dichlorophenyl)furan-2-yl]methyl]propan-1-amine
CID 4723557
5-[(2-chloro-5-sulfamoylanilino)methyl]furan-3-carboxylic acid
CID 104608578

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[5-[[2-(4-sulfamoylphenyl)ethylamino]methyl]furan-2-yl]benzoic acid?
The IUPAC name of 4-chloro-3-[5-[[2-(4-sulfamoylphenyl)ethylamino]methyl]furan-2-yl]benzoic acid (CID 17212952) is 4-chloro-3-[5-[[2-(4-sulfamoylphenyl)ethylamino]methyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 4-chloro-3-[5-[[2-(4-sulfamoylphenyl)ethylamino]methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 4-chloro-3-[5-[[2-(4-sulfamoylphenyl)ethylamino]methyl]furan-2-yl]benzoic acid is NS(=O)(=O)c1ccc(CCNCc2ccc(-c3cc(C(=O)O)ccc3Cl)o2)cc1.
What is the InChIKey of 4-chloro-3-[5-[[2-(4-sulfamoylphenyl)ethylamino]methyl]furan-2-yl]benzoic acid?
The InChIKey is XAWXSNMDVQAXIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O5S/c21-18-7-3-14(20(24)25)11-17(18)19-8-4-15(28-19)12-23-10-9-13-1-5-16(6-2-13)29(22,26)27/h1-8,11,23H,9-10,12H2,(H,24,25)(H2,22,26,27).
What are the key properties of 4-chloro-3-[5-[[2-(4-sulfamoylphenyl)ethylamino]methyl]furan-2-yl]benzoic acid?
4-chloro-3-[5-[[2-(4-sulfamoylphenyl)ethylamino]methyl]furan-2-yl]benzoic acid has a molecular weight of 434.90 g/mol, XLogP of 3.28, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[5-[[2-(4-sulfamoylphenyl)ethylamino]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 17212952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).