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2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[(1S)-1-(4-ethoxyphenyl)ethyl]acetamide

C20H22ClF3N2O4S — CID 99955621

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[(1S)-1-(4-ethoxyphenyl)ethyl]acetamide
SMILESCCOc1ccc([C@H](C)NC(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)cc1
InChIInChI=1S/C20H22ClF3N2O4S/c1-4-30-16-8-5-14(6-9-16)13(2)25-19(27)12-26(31(3,28)29)15-7-10-18(21)17(11-15)20(22,23)24/h5-11,13H,4,12H2,1-3H3,(H,25,27)/t13-/m0/s1
InChIKeyDBZIDOMLJGOTIA-ZDUSSCGKSA-N
MW478.92 g/mol
LogP4.40
Rot. Bonds8

About 2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[(1S)-1-(4-ethoxyphenyl)ethyl]acetamide

2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[(1S)-1-(4-ethoxyphenyl)ethyl]acetamide (PubChem CID 99955621) has the molecular formula C20H22ClF3N2O4S and a molecular weight of 478.92 g/mol. Its IUPAC name is 2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[(1S)-1-(4-ethoxyphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[(1S)-1-(4-ethoxyphenyl)ethyl]acetamide
PubChem CID99955621
Molecular FormulaC20H22ClF3N2O4S
Molecular Weight478.92 g/mol
Exact Mass478.09
IUPAC Name2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[(1S)-1-(4-ethoxyphenyl)ethyl]acetamide
SMILESCCOc1ccc([C@H](C)NC(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)cc1
InChIInChI=1S/C20H22ClF3N2O4S/c1-4-30-16-8-5-14(6-9-16)13(2)25-19(27)12-26(31(3,28)29)15-7-10-18(21)17(11-15)20(22,23)24/h5-11,13H,4,12H2,1-3H3,(H,25,27)/t13-/m0/s1
InChIKeyDBZIDOMLJGOTIA-ZDUSSCGKSA-N
XLogP4.40
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.92
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[(1S)-1-(4-ethoxyphenyl)ethyl]acetamide?
The IUPAC name of 2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[(1S)-1-(4-ethoxyphenyl)ethyl]acetamide (CID 99955621) is 2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[(1S)-1-(4-ethoxyphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[(1S)-1-(4-ethoxyphenyl)ethyl]acetamide?
The canonical SMILES for 2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[(1S)-1-(4-ethoxyphenyl)ethyl]acetamide is CCOc1ccc([C@H](C)NC(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)cc1.
What is the InChIKey of 2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[(1S)-1-(4-ethoxyphenyl)ethyl]acetamide?
The InChIKey is DBZIDOMLJGOTIA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H22ClF3N2O4S/c1-4-30-16-8-5-14(6-9-16)13(2)25-19(27)12-26(31(3,28)29)15-7-10-18(21)17(11-15)20(22,23)24/h5-11,13H,4,12H2,1-3H3,(H,25,27)/t13-/m0/s1.
What are the key properties of 2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[(1S)-1-(4-ethoxyphenyl)ethyl]acetamide?
2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[(1S)-1-(4-ethoxyphenyl)ethyl]acetamide has a molecular weight of 478.92 g/mol, XLogP of 4.40, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[(1S)-1-(4-ethoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 99955621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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