N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-3-(propylsulfonylamino)benzamide

C20H21ClF3N3O4S — CID 55554652

IUPACN-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-3-(propylsulfonylamino)benzamide
SMILESCCCS(=O)(=O)Nc1cccc(C(=O)N(C)CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c1
InChIInChI=1S/C20H21ClF3N3O4S/c1-3-9-32(30,31)26-15-6-4-5-13(10-15)19(29)27(2)12-18(28)25-14-7-8-17(21)16(11-14)20(22,23)24/h4-8,10-11,26H,3,9,12H2,1-2H3,(H,25,28)
InChIKeyVYPSHRUSOLGSDC-UHFFFAOYSA-N
MW491.92 g/mol
LogP4.22
Rot. Bonds8

About N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-3-(propylsulfonylamino)benzamide

N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-3-(propylsulfonylamino)benzamide (PubChem CID 55554652) has the molecular formula C20H21ClF3N3O4S and a molecular weight of 491.92 g/mol. Its IUPAC name is N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-3-(propylsulfonylamino)benzamide.

Molecular Properties

Compound NameN-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-3-(propylsulfonylamino)benzamide
PubChem CID55554652
Molecular FormulaC20H21ClF3N3O4S
Molecular Weight491.92 g/mol
Exact Mass491.09
IUPAC NameN-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-3-(propylsulfonylamino)benzamide
SMILESCCCS(=O)(=O)Nc1cccc(C(=O)N(C)CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c1
InChIInChI=1S/C20H21ClF3N3O4S/c1-3-9-32(30,31)26-15-6-4-5-13(10-15)19(29)27(2)12-18(28)25-14-7-8-17(21)16(11-14)20(22,23)24/h4-8,10-11,26H,3,9,12H2,1-2H3,(H,25,28)
InChIKeyVYPSHRUSOLGSDC-UHFFFAOYSA-N
XLogP4.22
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.92
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-3-(propan-2-ylsulfamoyl)benzamide
CID 26620100
N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-2-ethylsulfonyl-N-methylbenzamide
CID 55383063
3-bromo-N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-5-fluoro-N-methylbenzamide
CID 55706960
N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-3-methoxy-N,4-dimethylbenzamide
CID 55413073
N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-4-(2,2,2-trifluoroethoxy)benzamide
CID 55605846
N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide
CID 16546519
2-amino-N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N,2-dimethylpentanamide
CID 119683177
2-[(3-acetylphenyl)sulfonyl-methylamino]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
CID 17396453
N-[4-chloro-3-(trifluoromethyl)phenyl]butane-1-sulfonamide
CID 22201682
N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-3-(2-methylsulfanylimidazol-1-yl)benzamide
CID 55771223
N,N-dimethyl-3-(propylsulfonylamino)benzamide
CID 46449543
N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-4-(cyclopropylamino)-N-methyl-3-nitrobenzamide
CID 112791866

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-3-(propylsulfonylamino)benzamide?
The IUPAC name of N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-3-(propylsulfonylamino)benzamide (CID 55554652) is N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-3-(propylsulfonylamino)benzamide.
What is the SMILES notation for N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-3-(propylsulfonylamino)benzamide?
The canonical SMILES for N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-3-(propylsulfonylamino)benzamide is CCCS(=O)(=O)Nc1cccc(C(=O)N(C)CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c1.
What is the InChIKey of N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-3-(propylsulfonylamino)benzamide?
The InChIKey is VYPSHRUSOLGSDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF3N3O4S/c1-3-9-32(30,31)26-15-6-4-5-13(10-15)19(29)27(2)12-18(28)25-14-7-8-17(21)16(11-14)20(22,23)24/h4-8,10-11,26H,3,9,12H2,1-2H3,(H,25,28).
What are the key properties of N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-3-(propylsulfonylamino)benzamide?
N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-3-(propylsulfonylamino)benzamide has a molecular weight of 491.92 g/mol, XLogP of 4.22, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-3-(propylsulfonylamino)benzamide is sourced from PubChem (CID 55554652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).