3-(4-fluorophenyl)sulfonyl-N-[2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]butanamide

C20H21F4NO4S — CID 86970872

IUPAC3-(4-fluorophenyl)sulfonyl-N-[2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]butanamide
SMILESCOCC(NC(=O)CC(C)S(=O)(=O)c1ccc(F)cc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H21F4NO4S/c1-13(30(27,28)17-8-6-16(21)7-9-17)10-19(26)25-18(12-29-2)14-4-3-5-15(11-14)20(22,23)24/h3-9,11,13,18H,10,12H2,1-2H3,(H,25,26)
InChIKeyCULAWGAQQREBNF-UHFFFAOYSA-N
MW447.45 g/mol
LogP3.90
Rot. Bonds8

About 3-(4-fluorophenyl)sulfonyl-N-[2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]butanamide

3-(4-fluorophenyl)sulfonyl-N-[2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]butanamide (PubChem CID 86970872) has the molecular formula C20H21F4NO4S and a molecular weight of 447.45 g/mol. Its IUPAC name is 3-(4-fluorophenyl)sulfonyl-N-[2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]butanamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)sulfonyl-N-[2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]butanamide
PubChem CID86970872
Molecular FormulaC20H21F4NO4S
Molecular Weight447.45 g/mol
Exact Mass447.11
IUPAC Name3-(4-fluorophenyl)sulfonyl-N-[2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]butanamide
SMILESCOCC(NC(=O)CC(C)S(=O)(=O)c1ccc(F)cc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H21F4NO4S/c1-13(30(27,28)17-8-6-16(21)7-9-17)10-19(26)25-18(12-29-2)14-4-3-5-15(11-14)20(22,23)24/h3-9,11,13,18H,10,12H2,1-2H3,(H,25,26)
InChIKeyCULAWGAQQREBNF-UHFFFAOYSA-N
XLogP3.90
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.45
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]-2-(N-methylanilino)acetamide
CID 86971896
1-(4-hydroxy-3-methylbutan-2-yl)-3-[2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]urea
CID 111455621
(2R)-N-[(1S)-2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]-5-oxopyrrolidine-2-carboxamide
CID 95771540
4-amino-3-methoxy-N-[3-methyl-1-[3-(trifluoromethyl)phenyl]butyl]butanamide
CID 120591392
3-amino-3-phenyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]propanamide;hydrochloride
CID 119948966
N-[(1R)-2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]oxazinane-2-carboxamide
CID 124847956
(3S)-3-amino-N-(2-methoxyethyl)-3-[3-(trifluoromethyl)phenyl]propanamide;methane
CID 160866666
methyl (3R)-3-amino-3-[3-(trifluoromethyl)phenyl]propanoate
CID 29059445
4-amino-3-methoxy-N-[1-[3-(trifluoromethyl)phenyl]butyl]butanamide
CID 120591390
(2R)-2-[[(3S)-3-[3-(trifluoromethyl)phenyl]butanoyl]amino]propanoic acid
CID 129415123
3-[3-[3-(trifluoromethyl)phenyl]butanoylamino]butanoic acid
CID 119221372
2-(2-methoxyethylamino)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]acetamide
CID 78913899

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)sulfonyl-N-[2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]butanamide?
The IUPAC name of 3-(4-fluorophenyl)sulfonyl-N-[2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]butanamide (CID 86970872) is 3-(4-fluorophenyl)sulfonyl-N-[2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]butanamide.
What is the SMILES notation for 3-(4-fluorophenyl)sulfonyl-N-[2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]butanamide?
The canonical SMILES for 3-(4-fluorophenyl)sulfonyl-N-[2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]butanamide is COCC(NC(=O)CC(C)S(=O)(=O)c1ccc(F)cc1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-(4-fluorophenyl)sulfonyl-N-[2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]butanamide?
The InChIKey is CULAWGAQQREBNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F4NO4S/c1-13(30(27,28)17-8-6-16(21)7-9-17)10-19(26)25-18(12-29-2)14-4-3-5-15(11-14)20(22,23)24/h3-9,11,13,18H,10,12H2,1-2H3,(H,25,26).
What are the key properties of 3-(4-fluorophenyl)sulfonyl-N-[2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]butanamide?
3-(4-fluorophenyl)sulfonyl-N-[2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]butanamide has a molecular weight of 447.45 g/mol, XLogP of 3.90, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)sulfonyl-N-[2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]butanamide is sourced from PubChem (CID 86970872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).