3-[[[2-(3-chloro-2-methyl-N-[4-(trifluoromethoxy)phenyl]sulfonylanilino)acetyl]amino]methyl]benzoic acid

C24H20ClF3N2O6S — CID 58009520

IUPAC3-[[[2-(3-chloro-2-methyl-N-[4-(trifluoromethoxy)phenyl]sulfonylanilino)acetyl]amino]methyl]benzoic acid
SMILESCc1c(Cl)cccc1N(CC(=O)NCc1cccc(C(=O)O)c1)S(=O)(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C24H20ClF3N2O6S/c1-15-20(25)6-3-7-21(15)30(14-22(31)29-13-16-4-2-5-17(12-16)23(32)33)37(34,35)19-10-8-18(9-11-19)36-24(26,27)28/h2-12H,13-14H2,1H3,(H,29,31)(H,32,33)
InChIKeySOQVWHYQGQCSNC-UHFFFAOYSA-N
MW556.95 g/mol
LogP4.76
Rot. Bonds9

About 3-[[[2-(3-chloro-2-methyl-N-[4-(trifluoromethoxy)phenyl]sulfonylanilino)acetyl]amino]methyl]benzoic acid

3-[[[2-(3-chloro-2-methyl-N-[4-(trifluoromethoxy)phenyl]sulfonylanilino)acetyl]amino]methyl]benzoic acid (PubChem CID 58009520) has the molecular formula C24H20ClF3N2O6S and a molecular weight of 556.95 g/mol. Its IUPAC name is 3-[[[2-(3-chloro-2-methyl-N-[4-(trifluoromethoxy)phenyl]sulfonylanilino)acetyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[2-(3-chloro-2-methyl-N-[4-(trifluoromethoxy)phenyl]sulfonylanilino)acetyl]amino]methyl]benzoic acid
PubChem CID58009520
Molecular FormulaC24H20ClF3N2O6S
Molecular Weight556.95 g/mol
Exact Mass556.07
IUPAC Name3-[[[2-(3-chloro-2-methyl-N-[4-(trifluoromethoxy)phenyl]sulfonylanilino)acetyl]amino]methyl]benzoic acid
SMILESCc1c(Cl)cccc1N(CC(=O)NCc1cccc(C(=O)O)c1)S(=O)(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C24H20ClF3N2O6S/c1-15-20(25)6-3-7-21(15)30(14-22(31)29-13-16-4-2-5-17(12-16)23(32)33)37(34,35)19-10-8-18(9-11-19)36-24(26,27)28/h2-12H,13-14H2,1H3,(H,29,31)(H,32,33)
InChIKeySOQVWHYQGQCSNC-UHFFFAOYSA-N
XLogP4.76
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.95
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[[2-(3-chloro-2-methyl-N-[4-(trifluoromethoxy)phenyl]sulfonylanilino)acetyl]amino]methyl]benzoic acid with MolForge

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Related Compounds

3-[[[2-(N-(4-acetylphenyl)sulfonyl-3-chloro-2-methylanilino)acetyl]amino]methyl]benzoic acid
CID 58009556
3-[[[2-(3-chloro-N-[4-(3-methoxy-3-oxopropyl)phenyl]sulfonyl-2-methylanilino)acetyl]amino]methyl]benzoic acid
CID 58009499
3-[[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]benzamide
CID 58009436
3-[[[2-[2-methyl-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]methyl]benzoic acid
CID 58009717
2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(3-methoxyphenyl)methyl]acetamide
CID 53279465
3-[[[2-(3-chloro-2-methyl-N-[4-(morpholine-4-carbonylamino)phenyl]sulfonylanilino)acetyl]amino]methyl]benzoic acid
CID 58009590
3-[[[2-[3-chloro-2-(2-hydroxyethyl)-N-(4-methylphenyl)sulfonylanilino]acetyl]amino]methyl]benzoic acid
CID 58009619
(2R)-2-[3-[[[2-(3-chloro-N-(4-ethylphenyl)sulfonyl-2-methylanilino)acetyl]amino]methyl]phenoxy]propanoic acid
CID 58009706
amino 3-[[[2-(3-chloro-2-methyl-N-(4-pyridin-2-yloxyphenyl)sulfonylanilino)acetyl]amino]methyl]benzoate
CID 71022526
N-[(3-butoxyphenyl)methyl]-2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 71022482
5-[[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]thiophene-3-carboxylic acid
CID 24883246
3-[3-[[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]phenyl]propanoic acid
CID 24883247

Frequently Asked Questions

What is the IUPAC name of 3-[[[2-(3-chloro-2-methyl-N-[4-(trifluoromethoxy)phenyl]sulfonylanilino)acetyl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[[2-(3-chloro-2-methyl-N-[4-(trifluoromethoxy)phenyl]sulfonylanilino)acetyl]amino]methyl]benzoic acid (CID 58009520) is 3-[[[2-(3-chloro-2-methyl-N-[4-(trifluoromethoxy)phenyl]sulfonylanilino)acetyl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[2-(3-chloro-2-methyl-N-[4-(trifluoromethoxy)phenyl]sulfonylanilino)acetyl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[[2-(3-chloro-2-methyl-N-[4-(trifluoromethoxy)phenyl]sulfonylanilino)acetyl]amino]methyl]benzoic acid is Cc1c(Cl)cccc1N(CC(=O)NCc1cccc(C(=O)O)c1)S(=O)(=O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 3-[[[2-(3-chloro-2-methyl-N-[4-(trifluoromethoxy)phenyl]sulfonylanilino)acetyl]amino]methyl]benzoic acid?
The InChIKey is SOQVWHYQGQCSNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF3N2O6S/c1-15-20(25)6-3-7-21(15)30(14-22(31)29-13-16-4-2-5-17(12-16)23(32)33)37(34,35)19-10-8-18(9-11-19)36-24(26,27)28/h2-12H,13-14H2,1H3,(H,29,31)(H,32,33).
What are the key properties of 3-[[[2-(3-chloro-2-methyl-N-[4-(trifluoromethoxy)phenyl]sulfonylanilino)acetyl]amino]methyl]benzoic acid?
3-[[[2-(3-chloro-2-methyl-N-[4-(trifluoromethoxy)phenyl]sulfonylanilino)acetyl]amino]methyl]benzoic acid has a molecular weight of 556.95 g/mol, XLogP of 4.76, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-(3-chloro-2-methyl-N-[4-(trifluoromethoxy)phenyl]sulfonylanilino)acetyl]amino]methyl]benzoic acid is sourced from PubChem (CID 58009520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).