N-[2-chloro-4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]phenyl]-N-ethyl-2,2-dimethylpropanamide

C21H23ClF3NO3S — CID 123163392

IUPACN-[2-chloro-4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]phenyl]-N-ethyl-2,2-dimethylpropanamide
SMILESCCN(C(=O)C(C)(C)C)c1ccc(CS(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1Cl
InChIInChI=1S/C21H23ClF3NO3S/c1-5-26(19(27)20(2,3)4)18-11-6-14(12-17(18)22)13-30(28,29)16-9-7-15(8-10-16)21(23,24)25/h6-12H,5,13H2,1-4H3
InChIKeyZVHDWDGCCMXHIK-UHFFFAOYSA-N
MW461.93 g/mol
LogP5.73
Rot. Bonds5

About N-[2-chloro-4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]phenyl]-N-ethyl-2,2-dimethylpropanamide

N-[2-chloro-4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]phenyl]-N-ethyl-2,2-dimethylpropanamide (PubChem CID 123163392) has the molecular formula C21H23ClF3NO3S and a molecular weight of 461.93 g/mol. Its IUPAC name is N-[2-chloro-4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]phenyl]-N-ethyl-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[2-chloro-4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]phenyl]-N-ethyl-2,2-dimethylpropanamide
PubChem CID123163392
Molecular FormulaC21H23ClF3NO3S
Molecular Weight461.93 g/mol
Exact Mass461.10
IUPAC NameN-[2-chloro-4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]phenyl]-N-ethyl-2,2-dimethylpropanamide
SMILESCCN(C(=O)C(C)(C)C)c1ccc(CS(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1Cl
InChIInChI=1S/C21H23ClF3NO3S/c1-5-26(19(27)20(2,3)4)18-11-6-14(12-17(18)22)13-30(28,29)16-9-7-15(8-10-16)21(23,24)25/h6-12H,5,13H2,1-4H3
InChIKeyZVHDWDGCCMXHIK-UHFFFAOYSA-N
XLogP5.73
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.93
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-(bromomethyl)-2-chlorophenyl]-N-ethyl-2,2-dimethylpropanamide
CID 123843144
N-ethyl-2,2-dimethyl-N-[4-(trifluoromethyl)phenyl]propanamide
CID 176738854
1-methyl-4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]benzene
CID 177388771
N-(2,4-dichlorophenyl)-N-ethyl-2-[4-[3-(4-ethylsulfonylphenyl)-2-oxopropyl]phenoxy]-2-methylpropanamide
CID 159447167
1-[(4-chlorophenyl)sulfonylmethyl]-3-(trifluoromethyl)benzene
CID 2803725
N-[2-chloro-4-[(4-chlorophenyl)sulfonylmethyl]-6-methoxyphenyl]-N-cyclopropyl-2,2-dimethylpropanamide
CID 123533987
N-[5-[(4-chlorophenyl)sulfonylmethyl]-2-pyridinyl]-2,2-dimethyl-N-propan-2-ylpropanamide
CID 123161330
4-[(4-chloro-3-fluorophenyl)methylsulfonyl]benzoic acid
CID 107881342
2-[4-[(4-chlorophenyl)sulfonylmethyl]-2-fluorophenyl]-N,N,3,3-tetramethylbutanamide
CID 123407798
4-(benzenesulfonylmethyl)-1,2-dichlorobenzene
CID 10968615
7-[(4-tert-butylphenyl)sulfonylmethyl]-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 46882710
4-chloro-N-cyclopropyl-3-(diethylsulfamoyl)-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 31818714

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]phenyl]-N-ethyl-2,2-dimethylpropanamide?
The IUPAC name of N-[2-chloro-4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]phenyl]-N-ethyl-2,2-dimethylpropanamide (CID 123163392) is N-[2-chloro-4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]phenyl]-N-ethyl-2,2-dimethylpropanamide.
What is the SMILES notation for N-[2-chloro-4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]phenyl]-N-ethyl-2,2-dimethylpropanamide?
The canonical SMILES for N-[2-chloro-4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]phenyl]-N-ethyl-2,2-dimethylpropanamide is CCN(C(=O)C(C)(C)C)c1ccc(CS(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1Cl.
What is the InChIKey of N-[2-chloro-4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]phenyl]-N-ethyl-2,2-dimethylpropanamide?
The InChIKey is ZVHDWDGCCMXHIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClF3NO3S/c1-5-26(19(27)20(2,3)4)18-11-6-14(12-17(18)22)13-30(28,29)16-9-7-15(8-10-16)21(23,24)25/h6-12H,5,13H2,1-4H3.
What are the key properties of N-[2-chloro-4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]phenyl]-N-ethyl-2,2-dimethylpropanamide?
N-[2-chloro-4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]phenyl]-N-ethyl-2,2-dimethylpropanamide has a molecular weight of 461.93 g/mol, XLogP of 5.73, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]phenyl]-N-ethyl-2,2-dimethylpropanamide is sourced from PubChem (CID 123163392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).