N-[(2-ethoxyphenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide

C21H25F3N2O4S — CID 53286709

IUPACN-[(2-ethoxyphenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
SMILESCCOc1ccccc1CNC(=O)CCCN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O
InChIInChI=1S/C21H25F3N2O4S/c1-3-30-19-11-5-4-8-16(19)15-25-20(27)12-7-13-26(31(2,28)29)18-10-6-9-17(14-18)21(22,23)24/h4-6,8-11,14H,3,7,12-13,15H2,1-2H3,(H,25,27)
InChIKeyVCALTOBQOVDXAM-UHFFFAOYSA-N
MW458.50 g/mol
LogP3.97
Rot. Bonds10

About N-[(2-ethoxyphenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide

N-[(2-ethoxyphenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide (PubChem CID 53286709) has the molecular formula C21H25F3N2O4S and a molecular weight of 458.50 g/mol. Its IUPAC name is N-[(2-ethoxyphenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide.

Molecular Properties

Compound NameN-[(2-ethoxyphenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
PubChem CID53286709
Molecular FormulaC21H25F3N2O4S
Molecular Weight458.50 g/mol
Exact Mass458.15
IUPAC NameN-[(2-ethoxyphenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
SMILESCCOc1ccccc1CNC(=O)CCCN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O
InChIInChI=1S/C21H25F3N2O4S/c1-3-30-19-11-5-4-8-16(19)15-25-20(27)12-7-13-26(31(2,28)29)18-10-6-9-17(14-18)21(22,23)24/h4-6,8-11,14H,3,7,12-13,15H2,1-2H3,(H,25,27)
InChIKeyVCALTOBQOVDXAM-UHFFFAOYSA-N
XLogP3.97
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.50
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-ethoxyphenyl)methyl]-4-(3-methyl-N-methylsulfonylanilino)butanamide
CID 53285488
N-[(2-ethoxyphenyl)methyl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide
CID 53286988
4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(pyridin-2-ylmethyl)butanamide
CID 53286844
N-[(2-ethoxyphenyl)methyl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide
CID 53286992
4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(2-ethoxyphenyl)methyl]butanamide
CID 53286646
N-(3-methoxypropyl)-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
CID 53286873
4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[(4-propan-2-yloxyphenyl)methyl]butanamide
CID 53286743
4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(2-ethoxyphenyl)methyl]butanamide
CID 46773025
4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(pyridin-3-ylmethyl)butanamide
CID 53286875
N-(2,4-dimethylpentan-3-yl)-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
CID 53286775
2-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoylamino]benzamide
CID 53286910
N-[1-(4-fluorophenyl)ethyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
CID 53286813

Frequently Asked Questions

What is the IUPAC name of N-[(2-ethoxyphenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide?
The IUPAC name of N-[(2-ethoxyphenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide (CID 53286709) is N-[(2-ethoxyphenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide.
What is the SMILES notation for N-[(2-ethoxyphenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide?
The canonical SMILES for N-[(2-ethoxyphenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide is CCOc1ccccc1CNC(=O)CCCN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O.
What is the InChIKey of N-[(2-ethoxyphenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide?
The InChIKey is VCALTOBQOVDXAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N2O4S/c1-3-30-19-11-5-4-8-16(19)15-25-20(27)12-7-13-26(31(2,28)29)18-10-6-9-17(14-18)21(22,23)24/h4-6,8-11,14H,3,7,12-13,15H2,1-2H3,(H,25,27).
What are the key properties of N-[(2-ethoxyphenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide?
N-[(2-ethoxyphenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide has a molecular weight of 458.50 g/mol, XLogP of 3.97, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-ethoxyphenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide is sourced from PubChem (CID 53286709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).