2-[3-[4-[[[3-(trifluoromethyl)phenyl]methyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]phenyl]phenyl]acetic acid

C32H30F3NO4S — CID 146498758

IUPAC2-[3-[4-[[[3-(trifluoromethyl)phenyl]methyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]phenyl]phenyl]acetic acid
SMILESCc1cc(C)c(S(=O)(=O)N(Cc2ccc(-c3cccc(CC(=O)O)c3)cc2)Cc2cccc(C(F)(F)F)c2)c(C)c1
InChIInChI=1S/C32H30F3NO4S/c1-21-14-22(2)31(23(3)15-21)41(39,40)36(20-26-7-5-9-29(17-26)32(33,34)35)19-24-10-12-27(13-11-24)28-8-4-6-25(16-28)18-30(37)38/h4-17H,18-20H2,1-3H3,(H,37,38)
InChIKeyWFHNEZFXTQJFJH-UHFFFAOYSA-N
MW581.66 g/mol
LogP7.32
Rot. Bonds9

About 2-[3-[4-[[[3-(trifluoromethyl)phenyl]methyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]phenyl]phenyl]acetic acid

2-[3-[4-[[[3-(trifluoromethyl)phenyl]methyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]phenyl]phenyl]acetic acid (PubChem CID 146498758) has the molecular formula C32H30F3NO4S and a molecular weight of 581.66 g/mol. Its IUPAC name is 2-[3-[4-[[[3-(trifluoromethyl)phenyl]methyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]phenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[4-[[[3-(trifluoromethyl)phenyl]methyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]phenyl]phenyl]acetic acid
PubChem CID146498758
Molecular FormulaC32H30F3NO4S
Molecular Weight581.66 g/mol
Exact Mass581.18
IUPAC Name2-[3-[4-[[[3-(trifluoromethyl)phenyl]methyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]phenyl]phenyl]acetic acid
SMILESCc1cc(C)c(S(=O)(=O)N(Cc2ccc(-c3cccc(CC(=O)O)c3)cc2)Cc2cccc(C(F)(F)F)c2)c(C)c1
InChIInChI=1S/C32H30F3NO4S/c1-21-14-22(2)31(23(3)15-21)41(39,40)36(20-26-7-5-9-29(17-26)32(33,34)35)19-24-10-12-27(13-11-24)28-8-4-6-25(16-28)18-30(37)38/h4-17H,18-20H2,1-3H3,(H,37,38)
InChIKeyWFHNEZFXTQJFJH-UHFFFAOYSA-N
XLogP7.32
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.66
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[3-[4-[[[3-(trifluoromethyl)phenyl]methyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]phenyl]phenyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 27036482
2-[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]acetic acid
CID 118342919
N-[[4-[3-(3-hydroxybut-3-enylsulfonyl)phenyl]phenyl]methyl]-2,4,6-trimethyl-N-[[5-(trifluoromethyl)furan-2-yl]methyl]benzenesulfonamide
CID 160552828
2,4,6-trimethyl-N-[[4-[3-(2H-tetrazol-5-ylmethyl)phenyl]phenyl]methyl]-N-[[5-(trifluoromethyl)furan-2-yl]methyl]benzenesulfonamide
CID 146472006
2-[1,1-dioxo-4-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]phenyl]thiophen-2-yl]acetic acid
CID 146498867
N,N-dibenzyl-2-[(4-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide
CID 21373155
2-[3-[4-[[(2,4-dimethylnaphthalen-1-yl)sulfonyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid
CID 142450867
2-[3-(4-ethylphenyl)phenyl]acetic acid
CID 1393629
N-[[5-(difluoromethyl)furan-2-yl]methyl]-2,4,6-trimethyl-N-[[4-[3-(2-oxopropylsulfonyl)phenyl]phenyl]methyl]benzenesulfonamide
CID 160935318
2-[benzenesulfonyl-[(4-methylphenyl)methyl]amino]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1330301
2-[4-hydroxy-3-[3-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 171369386
2-[3-[4-[[(2-methylnaphthalen-1-yl)sulfanyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]phenyl]sulfanylacetic acid
CID 142450931

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[[[3-(trifluoromethyl)phenyl]methyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]phenyl]phenyl]acetic acid?
The IUPAC name of 2-[3-[4-[[[3-(trifluoromethyl)phenyl]methyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]phenyl]phenyl]acetic acid (CID 146498758) is 2-[3-[4-[[[3-(trifluoromethyl)phenyl]methyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]phenyl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[4-[[[3-(trifluoromethyl)phenyl]methyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]phenyl]phenyl]acetic acid?
The canonical SMILES for 2-[3-[4-[[[3-(trifluoromethyl)phenyl]methyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]phenyl]phenyl]acetic acid is Cc1cc(C)c(S(=O)(=O)N(Cc2ccc(-c3cccc(CC(=O)O)c3)cc2)Cc2cccc(C(F)(F)F)c2)c(C)c1.
What is the InChIKey of 2-[3-[4-[[[3-(trifluoromethyl)phenyl]methyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]phenyl]phenyl]acetic acid?
The InChIKey is WFHNEZFXTQJFJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F3NO4S/c1-21-14-22(2)31(23(3)15-21)41(39,40)36(20-26-7-5-9-29(17-26)32(33,34)35)19-24-10-12-27(13-11-24)28-8-4-6-25(16-28)18-30(37)38/h4-17H,18-20H2,1-3H3,(H,37,38).
What are the key properties of 2-[3-[4-[[[3-(trifluoromethyl)phenyl]methyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]phenyl]phenyl]acetic acid?
2-[3-[4-[[[3-(trifluoromethyl)phenyl]methyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]phenyl]phenyl]acetic acid has a molecular weight of 581.66 g/mol, XLogP of 7.32, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[[[3-(trifluoromethyl)phenyl]methyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]phenyl]phenyl]acetic acid is sourced from PubChem (CID 146498758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).