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

C18H23F3N4O5S — CID 17477206

IUPACN-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide
SMILESCCOc1ccc(NC(=O)CC(O)(c2nccn2C)C(F)(F)F)cc1S(=O)(=O)N(C)C
InChIInChI=1S/C18H23F3N4O5S/c1-5-30-13-7-6-12(10-14(13)31(28,29)24(2)3)23-15(26)11-17(27,18(19,20)21)16-22-8-9-25(16)4/h6-10,27H,5,11H2,1-4H3,(H,23,26)
InChIKeyQXWCYAXIBARXIF-UHFFFAOYSA-N
MW464.47 g/mol
LogP1.85
Rot. Bonds8

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

N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide (PubChem CID 17477206) has the molecular formula C18H23F3N4O5S and a molecular weight of 464.47 g/mol. Its IUPAC name is N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide.

Molecular Properties

Compound NameN-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide
PubChem CID17477206
Molecular FormulaC18H23F3N4O5S
Molecular Weight464.47 g/mol
Exact Mass464.13
IUPAC NameN-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide
SMILESCCOc1ccc(NC(=O)CC(O)(c2nccn2C)C(F)(F)F)cc1S(=O)(=O)N(C)C
InChIInChI=1S/C18H23F3N4O5S/c1-5-30-13-7-6-12(10-14(13)31(28,29)24(2)3)23-15(26)11-17(27,18(19,20)21)16-22-8-9-25(16)4/h6-10,27H,5,11H2,1-4H3,(H,23,26)
InChIKeyQXWCYAXIBARXIF-UHFFFAOYSA-N
XLogP1.85
TPSA113.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.47
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-(ethylsulfonylamino)-3-methoxyphenyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide
CID 55955504
(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-methyl-3-morpholin-4-ylsulfonylphenyl)butanamide
CID 55515797
N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]-2-(methylamino)acetamide
CID 119693183
N-dibenzofuran-3-yl-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide
CID 55693260
N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]-4-(trifluoromethyl)benzamide
CID 9470026
4-amino-N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]butanamide
CID 119273244
2-(cyclopropylmethylamino)-N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]acetamide;hydrochloride
CID 119693192
4,4,4-trifluoro-N-(4-fluoro-2-methoxyphenyl)-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide
CID 55588733
N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]-3,3-diphenylpropanamide
CID 27831173
N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]-2-(4-methylphenyl)sulfanylacetamide
CID 9470177
2-[(4-chlorophenyl)methylsulfanyl]-N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]acetamide
CID 31743631

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide?
The IUPAC name of N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide (CID 17477206) is N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide.
What is the SMILES notation for N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide?
The canonical SMILES for N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide is CCOc1ccc(NC(=O)CC(O)(c2nccn2C)C(F)(F)F)cc1S(=O)(=O)N(C)C.
What is the InChIKey of N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide?
The InChIKey is QXWCYAXIBARXIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N4O5S/c1-5-30-13-7-6-12(10-14(13)31(28,29)24(2)3)23-15(26)11-17(27,18(19,20)21)16-22-8-9-25(16)4/h6-10,27H,5,11H2,1-4H3,(H,23,26).
What are the key properties of N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide?
N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide has a molecular weight of 464.47 g/mol, XLogP of 1.85, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide is sourced from PubChem (CID 17477206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).