N-[4-(ethylsulfonylamino)-3-methoxyphenyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide

C17H21F3N4O5S — CID 55955504

IUPACN-[4-(ethylsulfonylamino)-3-methoxyphenyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide
SMILESCCS(=O)(=O)Nc1ccc(NC(=O)CC(O)(c2nccn2C)C(F)(F)F)cc1OC
InChIInChI=1S/C17H21F3N4O5S/c1-4-30(27,28)23-12-6-5-11(9-13(12)29-3)22-14(25)10-16(26,17(18,19)20)15-21-7-8-24(15)2/h5-9,23,26H,4,10H2,1-3H3,(H,22,25)
InChIKeyGGEVMJVUBNNQDF-UHFFFAOYSA-N
MW450.44 g/mol
LogP1.97
Rot. Bonds8

About N-[4-(ethylsulfonylamino)-3-methoxyphenyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide

N-[4-(ethylsulfonylamino)-3-methoxyphenyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide (PubChem CID 55955504) has the molecular formula C17H21F3N4O5S and a molecular weight of 450.44 g/mol. Its IUPAC name is N-[4-(ethylsulfonylamino)-3-methoxyphenyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide.

Molecular Properties

Compound NameN-[4-(ethylsulfonylamino)-3-methoxyphenyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide
PubChem CID55955504
Molecular FormulaC17H21F3N4O5S
Molecular Weight450.44 g/mol
Exact Mass450.12
IUPAC NameN-[4-(ethylsulfonylamino)-3-methoxyphenyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide
SMILESCCS(=O)(=O)Nc1ccc(NC(=O)CC(O)(c2nccn2C)C(F)(F)F)cc1OC
InChIInChI=1S/C17H21F3N4O5S/c1-4-30(27,28)23-12-6-5-11(9-13(12)29-3)22-14(25)10-16(26,17(18,19)20)15-21-7-8-24(15)2/h5-9,23,26H,4,10H2,1-3H3,(H,22,25)
InChIKeyGGEVMJVUBNNQDF-UHFFFAOYSA-N
XLogP1.97
TPSA122.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.44
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(3S)-N-(2,4-dimethoxyphenyl)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide
CID 25350659
4,4,4-trifluoro-N-(4-fluoro-2-methoxyphenyl)-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide
CID 55588733
N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide
CID 17477206
(3R)-N-(4-ethylphenyl)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide
CID 94018160
4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-[4-(trifluoromethoxy)phenyl]butanamide
CID 134042876
N-dibenzofuran-3-yl-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide
CID 55693260
4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-(2-methyl-4-propoxyphenyl)butanamide
CID 55953751
(3S)-4,4,4-trifluoro-3-hydroxy-N-[(2-methoxyphenyl)methyl]-3-(1-methylimidazol-2-yl)butanamide
CID 51930496
4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)butanamide
CID 55515797
(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-pyridin-2-ylbutanamide
CID 94798928
N-(5-ethyl-1,3-thiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide
CID 111471518
4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]butanamide
CID 78842114

Frequently Asked Questions

What is the IUPAC name of N-[4-(ethylsulfonylamino)-3-methoxyphenyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide?
The IUPAC name of N-[4-(ethylsulfonylamino)-3-methoxyphenyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide (CID 55955504) is N-[4-(ethylsulfonylamino)-3-methoxyphenyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide.
What is the SMILES notation for N-[4-(ethylsulfonylamino)-3-methoxyphenyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide?
The canonical SMILES for N-[4-(ethylsulfonylamino)-3-methoxyphenyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide is CCS(=O)(=O)Nc1ccc(NC(=O)CC(O)(c2nccn2C)C(F)(F)F)cc1OC.
What is the InChIKey of N-[4-(ethylsulfonylamino)-3-methoxyphenyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide?
The InChIKey is GGEVMJVUBNNQDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N4O5S/c1-4-30(27,28)23-12-6-5-11(9-13(12)29-3)22-14(25)10-16(26,17(18,19)20)15-21-7-8-24(15)2/h5-9,23,26H,4,10H2,1-3H3,(H,22,25).
What are the key properties of N-[4-(ethylsulfonylamino)-3-methoxyphenyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide?
N-[4-(ethylsulfonylamino)-3-methoxyphenyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide has a molecular weight of 450.44 g/mol, XLogP of 1.97, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(ethylsulfonylamino)-3-methoxyphenyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide is sourced from PubChem (CID 55955504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).