3-[[[2-[2-methyl-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]methyl]benzoic acid

C25H23F3N2O5S — CID 58009717

IUPAC3-[[[2-[2-methyl-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]methyl]benzoic acid
SMILESCc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc(C(=O)O)c2)c2cccc(C(F)(F)F)c2C)cc1
InChIInChI=1S/C25H23F3N2O5S/c1-16-9-11-20(12-10-16)36(34,35)30(22-8-4-7-21(17(22)2)25(26,27)28)15-23(31)29-14-18-5-3-6-19(13-18)24(32)33/h3-13H,14-15H2,1-2H3,(H,29,31)(H,32,33)
InChIKeyLROLDJFUXSWSJB-UHFFFAOYSA-N
MW520.53 g/mol
LogP4.53
Rot. Bonds8

About 3-[[[2-[2-methyl-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]methyl]benzoic acid

3-[[[2-[2-methyl-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]methyl]benzoic acid (PubChem CID 58009717) has the molecular formula C25H23F3N2O5S and a molecular weight of 520.53 g/mol. Its IUPAC name is 3-[[[2-[2-methyl-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[2-[2-methyl-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]methyl]benzoic acid
PubChem CID58009717
Molecular FormulaC25H23F3N2O5S
Molecular Weight520.53 g/mol
Exact Mass520.13
IUPAC Name3-[[[2-[2-methyl-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]methyl]benzoic acid
SMILESCc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc(C(=O)O)c2)c2cccc(C(F)(F)F)c2C)cc1
InChIInChI=1S/C25H23F3N2O5S/c1-16-9-11-20(12-10-16)36(34,35)30(22-8-4-7-21(17(22)2)25(26,27)28)15-23(31)29-14-18-5-3-6-19(13-18)24(32)33/h3-13H,14-15H2,1-2H3,(H,29,31)(H,32,33)
InChIKeyLROLDJFUXSWSJB-UHFFFAOYSA-N
XLogP4.53
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.53
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[[2-[2-methyl-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]methyl]benzoic acid with MolForge

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Related Compounds

3-[[[2-(5-fluoro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]benzoic acid
CID 58009510
3-[[[2-(3-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]benzoic acid
CID 58009575
3-[[[2-(3-chloro-2-methyl-N-[4-(trifluoromethoxy)phenyl]sulfonylanilino)acetyl]amino]methyl]benzoic acid
CID 58009520
3-[[[2-(N-(4-acetylphenyl)sulfonyl-3-chloro-2-methylanilino)acetyl]amino]methyl]benzoic acid
CID 58009556
3-[[[2-[3-chloro-2-(2-hydroxyethyl)-N-(4-methylphenyl)sulfonylanilino]acetyl]amino]methyl]benzoic acid
CID 58009619
3-[[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]benzamide
CID 58009436
3-[[[2-[(1-acetyl-2,3-dihydroindol-7-yl)-(4-methylphenyl)sulfonylamino]acetyl]amino]methyl]benzoic acid
CID 58009567
3-[[[2-(3-chloro-N-[4-(3-methoxy-3-oxopropyl)phenyl]sulfonyl-2-methylanilino)acetyl]amino]methyl]benzoic acid
CID 58009499
amino 3-[[[2-(2,3-difluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]benzoate
CID 71022485
2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 100764195
3-[3-[[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]phenyl]propanoic acid
CID 24883247
5-[[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]thiophene-3-carboxylic acid
CID 24883246

Frequently Asked Questions

What is the IUPAC name of 3-[[[2-[2-methyl-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[[2-[2-methyl-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]methyl]benzoic acid (CID 58009717) is 3-[[[2-[2-methyl-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[2-[2-methyl-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[[2-[2-methyl-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]methyl]benzoic acid is Cc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc(C(=O)O)c2)c2cccc(C(F)(F)F)c2C)cc1.
What is the InChIKey of 3-[[[2-[2-methyl-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]methyl]benzoic acid?
The InChIKey is LROLDJFUXSWSJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N2O5S/c1-16-9-11-20(12-10-16)36(34,35)30(22-8-4-7-21(17(22)2)25(26,27)28)15-23(31)29-14-18-5-3-6-19(13-18)24(32)33/h3-13H,14-15H2,1-2H3,(H,29,31)(H,32,33).
What are the key properties of 3-[[[2-[2-methyl-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]methyl]benzoic acid?
3-[[[2-[2-methyl-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]methyl]benzoic acid has a molecular weight of 520.53 g/mol, XLogP of 4.53, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-[2-methyl-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]methyl]benzoic acid is sourced from PubChem (CID 58009717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).