2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide

C20H22ClF3N4O4S — CID 16555187

IUPAC2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
SMILESCN(CC(=O)NCCc1ccc(S(N)(=O)=O)cc1)CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C20H22ClF3N4O4S/c1-28(12-19(30)27-14-4-7-17(21)16(10-14)20(22,23)24)11-18(29)26-9-8-13-2-5-15(6-3-13)33(25,31)32/h2-7,10H,8-9,11-12H2,1H3,(H,26,29)(H,27,30)(H2,25,31,32)
InChIKeyKNQBRJMGXUDVFI-UHFFFAOYSA-N
MW506.93 g/mol
LogP2.24
Rot. Bonds9

About 2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide

2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide (PubChem CID 16555187) has the molecular formula C20H22ClF3N4O4S and a molecular weight of 506.93 g/mol. Its IUPAC name is 2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
PubChem CID16555187
Molecular FormulaC20H22ClF3N4O4S
Molecular Weight506.93 g/mol
Exact Mass506.10
IUPAC Name2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
SMILESCN(CC(=O)NCCc1ccc(S(N)(=O)=O)cc1)CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C20H22ClF3N4O4S/c1-28(12-19(30)27-14-4-7-17(21)16(10-14)20(22,23)24)11-18(29)26-9-8-13-2-5-15(6-3-13)33(25,31)32/h2-7,10H,8-9,11-12H2,1H3,(H,26,29)(H,27,30)(H2,25,31,32)
InChIKeyKNQBRJMGXUDVFI-UHFFFAOYSA-N
XLogP2.24
TPSA121.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.93
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide?
The IUPAC name of 2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide (CID 16555187) is 2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide?
The canonical SMILES for 2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide is CN(CC(=O)NCCc1ccc(S(N)(=O)=O)cc1)CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide?
The InChIKey is KNQBRJMGXUDVFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClF3N4O4S/c1-28(12-19(30)27-14-4-7-17(21)16(10-14)20(22,23)24)11-18(29)26-9-8-13-2-5-15(6-3-13)33(25,31)32/h2-7,10H,8-9,11-12H2,1H3,(H,26,29)(H,27,30)(H2,25,31,32).
What are the key properties of 2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide?
2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide has a molecular weight of 506.93 g/mol, XLogP of 2.24, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide is sourced from PubChem (CID 16555187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).