N-(3,4-dimethylphenyl)-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide

C20H23F3N2O3S — CID 53287006

IUPACN-(3,4-dimethylphenyl)-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
SMILESCc1ccc(NC(=O)CCCN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)cc1C
InChIInChI=1S/C20H23F3N2O3S/c1-14-9-10-17(12-15(14)2)24-19(26)8-5-11-25(29(3,27)28)18-7-4-6-16(13-18)20(21,22)23/h4,6-7,9-10,12-13H,5,8,11H2,1-3H3,(H,24,26)
InChIKeyIAIYBDPHTRBESS-UHFFFAOYSA-N
MW428.48 g/mol
LogP4.51
Rot. Bonds7

About N-(3,4-dimethylphenyl)-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide

N-(3,4-dimethylphenyl)-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide (PubChem CID 53287006) has the molecular formula C20H23F3N2O3S and a molecular weight of 428.48 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
PubChem CID53287006
Molecular FormulaC20H23F3N2O3S
Molecular Weight428.48 g/mol
Exact Mass428.14
IUPAC NameN-(3,4-dimethylphenyl)-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
SMILESCc1ccc(NC(=O)CCCN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)cc1C
InChIInChI=1S/C20H23F3N2O3S/c1-14-9-10-17(12-15(14)2)24-19(26)8-5-11-25(29(3,27)28)18-7-4-6-16(13-18)20(21,22)23/h4,6-7,9-10,12-13H,5,8,11H2,1-3H3,(H,24,26)
InChIKeyIAIYBDPHTRBESS-UHFFFAOYSA-N
XLogP4.51
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.48
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]butanamide
CID 19062114
N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
CID 53286944
2-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoylamino]benzamide
CID 53286910
N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
CID 100546722
N-(4-bromo-3-methylphenyl)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide
CID 2282025
N-(2,4-dimethylpentan-3-yl)-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
CID 53286775
N-(3,4-dimethylphenyl)-3-(N-methylsulfonylanilino)propanamide
CID 113141510
3-(3,4-dimethyl-N-methylsulfonylanilino)-N-(3,4-dimethylphenyl)propanamide
CID 113142293
3-(3-acetyl-N-methylsulfonylanilino)-N-(3,4-dimethylphenyl)propanamide
CID 113145353
N-(3-methoxypropyl)-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
CID 53286873
3-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoylamino]benzamide
CID 53280869
N-[(1R)-1-(4-methylphenyl)ethyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
CID 99132434

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide?
The IUPAC name of N-(3,4-dimethylphenyl)-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide (CID 53287006) is N-(3,4-dimethylphenyl)-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide is Cc1ccc(NC(=O)CCCN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide?
The InChIKey is IAIYBDPHTRBESS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N2O3S/c1-14-9-10-17(12-15(14)2)24-19(26)8-5-11-25(29(3,27)28)18-7-4-6-16(13-18)20(21,22)23/h4,6-7,9-10,12-13H,5,8,11H2,1-3H3,(H,24,26).
What are the key properties of N-(3,4-dimethylphenyl)-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide?
N-(3,4-dimethylphenyl)-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide has a molecular weight of 428.48 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide is sourced from PubChem (CID 53287006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).