propan-2-yl 2-[N-(4-acetamidophenyl)sulfonyl-2-chloro-5-(trifluoromethyl)anilino]acetate

C20H20ClF3N2O5S — CID 50889378

IUPACpropan-2-yl 2-[N-(4-acetamidophenyl)sulfonyl-2-chloro-5-(trifluoromethyl)anilino]acetate
SMILESCC(=O)Nc1ccc(S(=O)(=O)N(CC(=O)OC(C)C)c2cc(C(F)(F)F)ccc2Cl)cc1
InChIInChI=1S/C20H20ClF3N2O5S/c1-12(2)31-19(28)11-26(18-10-14(20(22,23)24)4-9-17(18)21)32(29,30)16-7-5-15(6-8-16)25-13(3)27/h4-10,12H,11H2,1-3H3,(H,25,27)
InChIKeyAJPIXWQGMBKYNL-UHFFFAOYSA-N
MW492.90 g/mol
LogP4.46
Rot. Bonds7

About propan-2-yl 2-[N-(4-acetamidophenyl)sulfonyl-2-chloro-5-(trifluoromethyl)anilino]acetate

propan-2-yl 2-[N-(4-acetamidophenyl)sulfonyl-2-chloro-5-(trifluoromethyl)anilino]acetate (PubChem CID 50889378) has the molecular formula C20H20ClF3N2O5S and a molecular weight of 492.90 g/mol. Its IUPAC name is propan-2-yl 2-[N-(4-acetamidophenyl)sulfonyl-2-chloro-5-(trifluoromethyl)anilino]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[N-(4-acetamidophenyl)sulfonyl-2-chloro-5-(trifluoromethyl)anilino]acetate
PubChem CID50889378
Molecular FormulaC20H20ClF3N2O5S
Molecular Weight492.90 g/mol
Exact Mass492.07
IUPAC Namepropan-2-yl 2-[N-(4-acetamidophenyl)sulfonyl-2-chloro-5-(trifluoromethyl)anilino]acetate
SMILESCC(=O)Nc1ccc(S(=O)(=O)N(CC(=O)OC(C)C)c2cc(C(F)(F)F)ccc2Cl)cc1
InChIInChI=1S/C20H20ClF3N2O5S/c1-12(2)31-19(28)11-26(18-10-14(20(22,23)24)4-9-17(18)21)32(29,30)16-7-5-15(6-8-16)25-13(3)27/h4-10,12H,11H2,1-3H3,(H,25,27)
InChIKeyAJPIXWQGMBKYNL-UHFFFAOYSA-N
XLogP4.46
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.90
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze propan-2-yl 2-[N-(4-acetamidophenyl)sulfonyl-2-chloro-5-(trifluoromethyl)anilino]acetate 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

propan-2-yl 2-[2-chloro-N-(3-nitrophenyl)sulfonyl-5-(trifluoromethyl)anilino]acetate
CID 50893738
propan-2-yl 2-[N-(benzenesulfonyl)-2,4,5-trichloroanilino]acetate
CID 50895363
2-[2-chloro-N-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]acetamide
CID 50893695
methyl 2-[2-chloro-N-ethylsulfonyl-5-(trifluoromethyl)anilino]acetate
CID 50893328
2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[4-[(2,5-dimethylphenyl)sulfamoyl]phenyl]acetamide
CID 43880566
2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-methylpropanamide
CID 132697868
2-(N-(4-acetamidophenyl)sulfonyl-2-chloro-5-nitroanilino)acetic acid
CID 50889737
2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-(2,6-difluorophenyl)acetamide
CID 2207937
2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]-N-[4-[(4-chlorophenyl)sulfamoyl]phenyl]acetamide
CID 43880933
2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[1-(2-methylphenoxy)propan-2-yl]acetamide
CID 43893568
ethyl 2-(N-(4-acetamidophenyl)sulfonyl-2,3-dichloroanilino)acetate
CID 50889406
propan-2-yl 2-(5-chloro-N-(3,4-dichlorophenyl)sulfonyl-2-methoxyanilino)acetate
CID 50894846

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[N-(4-acetamidophenyl)sulfonyl-2-chloro-5-(trifluoromethyl)anilino]acetate?
The IUPAC name of propan-2-yl 2-[N-(4-acetamidophenyl)sulfonyl-2-chloro-5-(trifluoromethyl)anilino]acetate (CID 50889378) is propan-2-yl 2-[N-(4-acetamidophenyl)sulfonyl-2-chloro-5-(trifluoromethyl)anilino]acetate.
What is the SMILES notation for propan-2-yl 2-[N-(4-acetamidophenyl)sulfonyl-2-chloro-5-(trifluoromethyl)anilino]acetate?
The canonical SMILES for propan-2-yl 2-[N-(4-acetamidophenyl)sulfonyl-2-chloro-5-(trifluoromethyl)anilino]acetate is CC(=O)Nc1ccc(S(=O)(=O)N(CC(=O)OC(C)C)c2cc(C(F)(F)F)ccc2Cl)cc1.
What is the InChIKey of propan-2-yl 2-[N-(4-acetamidophenyl)sulfonyl-2-chloro-5-(trifluoromethyl)anilino]acetate?
The InChIKey is AJPIXWQGMBKYNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF3N2O5S/c1-12(2)31-19(28)11-26(18-10-14(20(22,23)24)4-9-17(18)21)32(29,30)16-7-5-15(6-8-16)25-13(3)27/h4-10,12H,11H2,1-3H3,(H,25,27).
What are the key properties of propan-2-yl 2-[N-(4-acetamidophenyl)sulfonyl-2-chloro-5-(trifluoromethyl)anilino]acetate?
propan-2-yl 2-[N-(4-acetamidophenyl)sulfonyl-2-chloro-5-(trifluoromethyl)anilino]acetate has a molecular weight of 492.90 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[N-(4-acetamidophenyl)sulfonyl-2-chloro-5-(trifluoromethyl)anilino]acetate is sourced from PubChem (CID 50889378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).