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

C18H17ClF4N2O3S — CID 28633450

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

IUPAC2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide
SMILESC[C@H](NC(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O)c1ccc(F)cc1
InChIInChI=1S/C18H17ClF4N2O3S/c1-11(12-3-5-13(20)6-4-12)24-17(26)10-25(29(2,27)28)14-7-8-16(19)15(9-14)18(21,22)23/h3-9,11H,10H2,1-2H3,(H,24,26)/t11-/m0/s1
InChIKeyZJZSGKXEDJQLEN-NSHDSACASA-N
MW452.86 g/mol
LogP4.14
Rot. Bonds6

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

2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide (PubChem CID 28633450) has the molecular formula C18H17ClF4N2O3S and a molecular weight of 452.86 g/mol. Its IUPAC name is 2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide
PubChem CID28633450
Molecular FormulaC18H17ClF4N2O3S
Molecular Weight452.86 g/mol
Exact Mass452.06
IUPAC Name2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide
SMILESC[C@H](NC(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O)c1ccc(F)cc1
InChIInChI=1S/C18H17ClF4N2O3S/c1-11(12-3-5-13(20)6-4-12)24-17(26)10-25(29(2,27)28)14-7-8-16(19)15(9-14)18(21,22)23/h3-9,11H,10H2,1-2H3,(H,24,26)/t11-/m0/s1
InChIKeyZJZSGKXEDJQLEN-NSHDSACASA-N
XLogP4.14
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.86
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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-fluorophenyl)ethyl]acetamide?
The IUPAC name of 2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide (CID 28633450) is 2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide.
What is the SMILES notation for 2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide?
The canonical SMILES for 2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide is C[C@H](NC(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O)c1ccc(F)cc1.
What is the InChIKey of 2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide?
The InChIKey is ZJZSGKXEDJQLEN-NSHDSACASA-N. The full InChI is InChI=1S/C18H17ClF4N2O3S/c1-11(12-3-5-13(20)6-4-12)24-17(26)10-25(29(2,27)28)14-7-8-16(19)15(9-14)18(21,22)23/h3-9,11H,10H2,1-2H3,(H,24,26)/t11-/m0/s1.
What are the key properties of 2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide?
2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide has a molecular weight of 452.86 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide is sourced from PubChem (CID 28633450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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