3-[2-(benzenesulfonamido)ethylsulfanyl-phenylmethyl]benzoic acid

C22H21NO4S2 — CID 10455224

IUPAC3-[2-(benzenesulfonamido)ethylsulfanyl-phenylmethyl]benzoic acid
SMILESO=C(O)c1cccc(C(SCCNS(=O)(=O)c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C22H21NO4S2/c24-22(25)19-11-7-10-18(16-19)21(17-8-3-1-4-9-17)28-15-14-23-29(26,27)20-12-5-2-6-13-20/h1-13,16,21,23H,14-15H2,(H,24,25)
InChIKeyRRGAYLJKOVZESE-UHFFFAOYSA-N
MW427.55 g/mol
LogP4.19
Rot. Bonds9

About 3-[2-(benzenesulfonamido)ethylsulfanyl-phenylmethyl]benzoic acid

3-[2-(benzenesulfonamido)ethylsulfanyl-phenylmethyl]benzoic acid (PubChem CID 10455224) has the molecular formula C22H21NO4S2 and a molecular weight of 427.55 g/mol. Its IUPAC name is 3-[2-(benzenesulfonamido)ethylsulfanyl-phenylmethyl]benzoic acid.

Molecular Properties

Compound Name3-[2-(benzenesulfonamido)ethylsulfanyl-phenylmethyl]benzoic acid
PubChem CID10455224
Molecular FormulaC22H21NO4S2
Molecular Weight427.55 g/mol
Exact Mass427.09
IUPAC Name3-[2-(benzenesulfonamido)ethylsulfanyl-phenylmethyl]benzoic acid
SMILESO=C(O)c1cccc(C(SCCNS(=O)(=O)c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C22H21NO4S2/c24-22(25)19-11-7-10-18(16-19)21(17-8-3-1-4-9-17)28-15-14-23-29(26,27)20-12-5-2-6-13-20/h1-13,16,21,23H,14-15H2,(H,24,25)
InChIKeyRRGAYLJKOVZESE-UHFFFAOYSA-N
XLogP4.19
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(propylsulfamoyl)benzoic acid
CID 2442822
3-[2-[disulfanyl(methyl)amino]ethylsulfamoyl]benzoic acid
CID 174164600
2-[2-(benzenesulfonamido)ethylsulfanyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carboxylic acid
CID 10026942
3-(2-pyrrol-1-ylethylsulfamoyl)benzoic acid
CID 106390643
3-(2-carbamoyloxyethylsulfamoyl)benzoic acid
CID 83202394
3-[2-(2-hydroxyethoxy)ethylsulfamoyl]benzoic acid
CID 62499277
3-[2-[2-(trifluoromethyl)phenyl]ethylsulfamoyl]benzoic acid
CID 167955743
11-[2-(benzenesulfonamido)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid
CID 3078928
3-[2-[(3-chlorophenyl)sulfonylamino]ethyl]benzoic acid
CID 174539221
3-[3-(2-hydroxyethoxy)propylsulfamoyl]benzoic acid
CID 106305240
3-(2,2,3,3-tetrafluoropropylsulfamoyl)benzoic acid
CID 106290548
3-[(3-hydroxy-2-methylpropyl)sulfamoyl]benzoic acid
CID 65034105

Frequently Asked Questions

What is the IUPAC name of 3-[2-(benzenesulfonamido)ethylsulfanyl-phenylmethyl]benzoic acid?
The IUPAC name of 3-[2-(benzenesulfonamido)ethylsulfanyl-phenylmethyl]benzoic acid (CID 10455224) is 3-[2-(benzenesulfonamido)ethylsulfanyl-phenylmethyl]benzoic acid.
What is the SMILES notation for 3-[2-(benzenesulfonamido)ethylsulfanyl-phenylmethyl]benzoic acid?
The canonical SMILES for 3-[2-(benzenesulfonamido)ethylsulfanyl-phenylmethyl]benzoic acid is O=C(O)c1cccc(C(SCCNS(=O)(=O)c2ccccc2)c2ccccc2)c1.
What is the InChIKey of 3-[2-(benzenesulfonamido)ethylsulfanyl-phenylmethyl]benzoic acid?
The InChIKey is RRGAYLJKOVZESE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO4S2/c24-22(25)19-11-7-10-18(16-19)21(17-8-3-1-4-9-17)28-15-14-23-29(26,27)20-12-5-2-6-13-20/h1-13,16,21,23H,14-15H2,(H,24,25).
What are the key properties of 3-[2-(benzenesulfonamido)ethylsulfanyl-phenylmethyl]benzoic acid?
3-[2-(benzenesulfonamido)ethylsulfanyl-phenylmethyl]benzoic acid has a molecular weight of 427.55 g/mol, XLogP of 4.19, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(benzenesulfonamido)ethylsulfanyl-phenylmethyl]benzoic acid is sourced from PubChem (CID 10455224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).