4-[[2-[4-(benzenesulfonamido)phenyl]sulfanylacetyl]amino]benzoic acid

C21H18N2O5S2 — CID 22781476

IUPAC4-[[2-[4-(benzenesulfonamido)phenyl]sulfanylacetyl]amino]benzoic acid
SMILESO=C(CSc1ccc(NS(=O)(=O)c2ccccc2)cc1)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C21H18N2O5S2/c24-20(22-16-8-6-15(7-9-16)21(25)26)14-29-18-12-10-17(11-13-18)23-30(27,28)19-4-2-1-3-5-19/h1-13,23H,14H2,(H,22,24)(H,25,26)
InChIKeyRPUPVOOPQYXREY-UHFFFAOYSA-N
MW442.52 g/mol
LogP3.92
Rot. Bonds8

About 4-[[2-[4-(benzenesulfonamido)phenyl]sulfanylacetyl]amino]benzoic acid

4-[[2-[4-(benzenesulfonamido)phenyl]sulfanylacetyl]amino]benzoic acid (PubChem CID 22781476) has the molecular formula C21H18N2O5S2 and a molecular weight of 442.52 g/mol. Its IUPAC name is 4-[[2-[4-(benzenesulfonamido)phenyl]sulfanylacetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[4-(benzenesulfonamido)phenyl]sulfanylacetyl]amino]benzoic acid
PubChem CID22781476
Molecular FormulaC21H18N2O5S2
Molecular Weight442.52 g/mol
Exact Mass442.07
IUPAC Name4-[[2-[4-(benzenesulfonamido)phenyl]sulfanylacetyl]amino]benzoic acid
SMILESO=C(CSc1ccc(NS(=O)(=O)c2ccccc2)cc1)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C21H18N2O5S2/c24-20(22-16-8-6-15(7-9-16)21(25)26)14-29-18-12-10-17(11-13-18)23-30(27,28)19-4-2-1-3-5-19/h1-13,23H,14H2,(H,22,24)(H,25,26)
InChIKeyRPUPVOOPQYXREY-UHFFFAOYSA-N
XLogP3.92
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanyl-N-phenylacetamide
CID 22776004
N-[4-[(4-methylphenyl)sulfamoyl]phenyl]-2-(4-methylphenyl)sulfanylacetamide
CID 94841476
N-(4-phenacylsulfanylphenyl)benzenesulfonamide
CID 19629665
2-[4-(benzenesulfonamido)phenyl]sulfanyl-N-[4-(1,3-benzoxazol-2-yl)phenyl]acetamide
CID 23101518
2-[4-(benzenesulfonamido)phenyl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide
CID 19631448
N-(4-fluorophenyl)-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanylacetamide
CID 22779275
N-[4-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanylphenyl]benzenesulfonamide
CID 22782755
2-phenylsulfanyl-N-[4-(pyridin-2-ylsulfamoyl)phenyl]acetamide
CID 21232687
N-[4-(acetylsulfamoyl)phenyl]-2-phenylsulfanylacetamide
CID 1321236
N-(3,5-dimethylphenyl)-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanylacetamide
CID 22781287
4-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]benzoic acid
CID 47094711
N-phenyl-2-[4-(phenylcarbamoylamino)phenyl]sulfanylacetamide
CID 19712455

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-(benzenesulfonamido)phenyl]sulfanylacetyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[4-(benzenesulfonamido)phenyl]sulfanylacetyl]amino]benzoic acid (CID 22781476) is 4-[[2-[4-(benzenesulfonamido)phenyl]sulfanylacetyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[4-(benzenesulfonamido)phenyl]sulfanylacetyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[4-(benzenesulfonamido)phenyl]sulfanylacetyl]amino]benzoic acid is O=C(CSc1ccc(NS(=O)(=O)c2ccccc2)cc1)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-[4-(benzenesulfonamido)phenyl]sulfanylacetyl]amino]benzoic acid?
The InChIKey is RPUPVOOPQYXREY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O5S2/c24-20(22-16-8-6-15(7-9-16)21(25)26)14-29-18-12-10-17(11-13-18)23-30(27,28)19-4-2-1-3-5-19/h1-13,23H,14H2,(H,22,24)(H,25,26).
What are the key properties of 4-[[2-[4-(benzenesulfonamido)phenyl]sulfanylacetyl]amino]benzoic acid?
4-[[2-[4-(benzenesulfonamido)phenyl]sulfanylacetyl]amino]benzoic acid has a molecular weight of 442.52 g/mol, XLogP of 3.92, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-(benzenesulfonamido)phenyl]sulfanylacetyl]amino]benzoic acid is sourced from PubChem (CID 22781476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).