3-[[[2-(5-fluoro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]benzoic acid

C24H23FN2O5S — CID 58009510

IUPAC3-[[[2-(5-fluoro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]benzoic acid
SMILESCc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc(C(=O)O)c2)c2cc(F)ccc2C)cc1
InChIInChI=1S/C24H23FN2O5S/c1-16-6-10-21(11-7-16)33(31,32)27(22-13-20(25)9-8-17(22)2)15-23(28)26-14-18-4-3-5-19(12-18)24(29)30/h3-13H,14-15H2,1-2H3,(H,26,28)(H,29,30)
InChIKeyXKADEHODKXNCGE-UHFFFAOYSA-N
MW470.52 g/mol
LogP3.65
Rot. Bonds8

About 3-[[[2-(5-fluoro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]benzoic acid

3-[[[2-(5-fluoro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]benzoic acid (PubChem CID 58009510) has the molecular formula C24H23FN2O5S and a molecular weight of 470.52 g/mol. Its IUPAC name is 3-[[[2-(5-fluoro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[2-(5-fluoro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]benzoic acid
PubChem CID58009510
Molecular FormulaC24H23FN2O5S
Molecular Weight470.52 g/mol
Exact Mass470.13
IUPAC Name3-[[[2-(5-fluoro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]benzoic acid
SMILESCc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc(C(=O)O)c2)c2cc(F)ccc2C)cc1
InChIInChI=1S/C24H23FN2O5S/c1-16-6-10-21(11-7-16)33(31,32)27(22-13-20(25)9-8-17(22)2)15-23(28)26-14-18-4-3-5-19(12-18)24(29)30/h3-13H,14-15H2,1-2H3,(H,26,28)(H,29,30)
InChIKeyXKADEHODKXNCGE-UHFFFAOYSA-N
XLogP3.65
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.52
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[[2-(5-fluoro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]benzoic acid with MolForge

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Related Compounds

3-[[[2-(3-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]benzoic acid
CID 58009575
3-[[[2-[2-methyl-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]methyl]benzoic acid
CID 58009717
3-[[[2-[3-chloro-2-(2-hydroxyethyl)-N-(4-methylphenyl)sulfonylanilino]acetyl]amino]methyl]benzoic acid
CID 58009619
N-[(4-fluorophenyl)methyl]-2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 30305775
3-[[[2-[(1-acetyl-2,3-dihydroindol-7-yl)-(4-methylphenyl)sulfonylamino]acetyl]amino]methyl]benzoic acid
CID 58009567
2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(4-fluorophenyl)methyl]acetamide
CID 30305984
amino 3-[[[2-(2,3-difluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]benzoate
CID 71022485
3-[[[2-(N-(4-acetylphenyl)sulfonyl-3-chloro-2-methylanilino)acetyl]amino]methyl]benzoic acid
CID 58009556
2-(4-fluoro-N-(4-fluorophenyl)sulfonylanilino)-N-[(3-methylphenyl)methyl]acetamide
CID 30272987
2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-[(4-fluorophenyl)methyl]acetamide
CID 30307001
3-[[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]benzamide
CID 58009436
3-[[[2-(3-chloro-2-methyl-N-[4-(trifluoromethoxy)phenyl]sulfonylanilino)acetyl]amino]methyl]benzoic acid
CID 58009520

Frequently Asked Questions

What is the IUPAC name of 3-[[[2-(5-fluoro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[[2-(5-fluoro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]benzoic acid (CID 58009510) is 3-[[[2-(5-fluoro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[2-(5-fluoro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[[2-(5-fluoro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]benzoic acid is Cc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc(C(=O)O)c2)c2cc(F)ccc2C)cc1.
What is the InChIKey of 3-[[[2-(5-fluoro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]benzoic acid?
The InChIKey is XKADEHODKXNCGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN2O5S/c1-16-6-10-21(11-7-16)33(31,32)27(22-13-20(25)9-8-17(22)2)15-23(28)26-14-18-4-3-5-19(12-18)24(29)30/h3-13H,14-15H2,1-2H3,(H,26,28)(H,29,30).
What are the key properties of 3-[[[2-(5-fluoro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]benzoic acid?
3-[[[2-(5-fluoro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]benzoic acid has a molecular weight of 470.52 g/mol, XLogP of 3.65, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-(5-fluoro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]benzoic acid is sourced from PubChem (CID 58009510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).