[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate

C18H16ClF3N2O5S — CID 4072962

IUPAC[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1
InChIInChI=1S/C18H16ClF3N2O5S/c1-11-2-5-13(6-3-11)30(27,28)23-9-17(26)29-10-16(25)24-15-7-4-12(19)8-14(15)18(20,21)22/h2-8,23H,9-10H2,1H3,(H,24,25)
InChIKeyZOUKMVBGGRZFJG-UHFFFAOYSA-N
MW464.85 g/mol
LogP3.13
Rot. Bonds7

About [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate

[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate (PubChem CID 4072962) has the molecular formula C18H16ClF3N2O5S and a molecular weight of 464.85 g/mol. Its IUPAC name is [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
PubChem CID4072962
Molecular FormulaC18H16ClF3N2O5S
Molecular Weight464.85 g/mol
Exact Mass464.04
IUPAC Name[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1
InChIInChI=1S/C18H16ClF3N2O5S/c1-11-2-5-13(6-3-11)30(27,28)23-9-17(26)29-10-16(25)24-15-7-4-12(19)8-14(15)18(20,21)22/h2-8,23H,9-10H2,1H3,(H,24,25)
InChIKeyZOUKMVBGGRZFJG-UHFFFAOYSA-N
XLogP3.13
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.85
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 2596364
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 4256696
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 2-[(4-fluorophenyl)sulfonylamino]acetate
CID 7954053
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]acetate
CID 2397372
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 2596098
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate
CID 35576066
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 2596101
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 3572885
[2-(2,6-dichloroanilino)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 2596471
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 8925331
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 3-(ethylsulfamoyl)benzoate
CID 42983764
N-[4-chloro-2-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide
CID 3761633

Frequently Asked Questions

What is the IUPAC name of [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate?
The IUPAC name of [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate (CID 4072962) is [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate.
What is the SMILES notation for [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate?
The canonical SMILES for [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate is Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1.
What is the InChIKey of [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate?
The InChIKey is ZOUKMVBGGRZFJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF3N2O5S/c1-11-2-5-13(6-3-11)30(27,28)23-9-17(26)29-10-16(25)24-15-7-4-12(19)8-14(15)18(20,21)22/h2-8,23H,9-10H2,1H3,(H,24,25).
What are the key properties of [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate?
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate has a molecular weight of 464.85 g/mol, XLogP of 3.13, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate is sourced from PubChem (CID 4072962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).