(2S)-N-[5-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylthiophen-2-yl]-2-hydroxy-3-methylbutanamide

C16H15F4NO4S2 — CID 141436312

IUPAC(2S)-N-[5-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylthiophen-2-yl]-2-hydroxy-3-methylbutanamide
SMILESCC(C)[C@H](O)C(=O)Nc1ccc(S(=O)(=O)c2ccc(F)cc2C(F)(F)F)s1
InChIInChI=1S/C16H15F4NO4S2/c1-8(2)14(22)15(23)21-12-5-6-13(26-12)27(24,25)11-4-3-9(17)7-10(11)16(18,19)20/h3-8,14,22H,1-2H3,(H,21,23)/t14-/m0/s1
InChIKeyFIFHSYRKMOEEFC-AWEZNQCLSA-N
MW425.43 g/mol
LogP3.69
Rot. Bonds5

About (2S)-N-[5-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylthiophen-2-yl]-2-hydroxy-3-methylbutanamide

(2S)-N-[5-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylthiophen-2-yl]-2-hydroxy-3-methylbutanamide (PubChem CID 141436312) has the molecular formula C16H15F4NO4S2 and a molecular weight of 425.43 g/mol. Its IUPAC name is (2S)-N-[5-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylthiophen-2-yl]-2-hydroxy-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-N-[5-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylthiophen-2-yl]-2-hydroxy-3-methylbutanamide
PubChem CID141436312
Molecular FormulaC16H15F4NO4S2
Molecular Weight425.43 g/mol
Exact Mass425.04
IUPAC Name(2S)-N-[5-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylthiophen-2-yl]-2-hydroxy-3-methylbutanamide
SMILESCC(C)[C@H](O)C(=O)Nc1ccc(S(=O)(=O)c2ccc(F)cc2C(F)(F)F)s1
InChIInChI=1S/C16H15F4NO4S2/c1-8(2)14(22)15(23)21-12-5-6-13(26-12)27(24,25)11-4-3-9(17)7-10(11)16(18,19)20/h3-8,14,22H,1-2H3,(H,21,23)/t14-/m0/s1
InChIKeyFIFHSYRKMOEEFC-AWEZNQCLSA-N
XLogP3.69
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.43
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-fluoro-N-methyl-2-(trifluoromethyl)benzenesulfonamide
CID 165446474
2-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylamino]-2-methylpropanoic acid
CID 71246717
2-chloro-1-[4-fluoro-2-(trifluoromethyl)phenyl]propan-1-one
CID 134619728
N-[(2R)-2-(ethylamino)propyl]-4-fluoro-2-(trifluoromethyl)benzenesulfonamide
CID 120664946
N-[4-fluoro-2-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide
CID 59677530
3-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpropanoic acid
CID 174640782
(1S,2R)-1-amino-1-[4-fluoro-2-(trifluoromethyl)phenyl]propan-2-ol
CID 131385611
N-(1-amino-4-methylpentan-2-yl)-4-fluoro-2-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 119983219
1-[4-fluoro-2-(trifluoromethyl)phenyl]-2,5-dimethyl-N-[4-sulfamoyl-3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 59807746
N-[1-(aminomethyl)cyclopentyl]-4-fluoro-2-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 119980813
2-hydroxy-N-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3-methylbutanamide
CID 169308090
N-(3-chloro-4-methylsulfonylphenyl)-1-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[(2S)-2-hydroxypropyl]-2-methylpyrrole-3-carboxamide
CID 58483035

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[5-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylthiophen-2-yl]-2-hydroxy-3-methylbutanamide?
The IUPAC name of (2S)-N-[5-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylthiophen-2-yl]-2-hydroxy-3-methylbutanamide (CID 141436312) is (2S)-N-[5-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylthiophen-2-yl]-2-hydroxy-3-methylbutanamide.
What is the SMILES notation for (2S)-N-[5-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylthiophen-2-yl]-2-hydroxy-3-methylbutanamide?
The canonical SMILES for (2S)-N-[5-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylthiophen-2-yl]-2-hydroxy-3-methylbutanamide is CC(C)[C@H](O)C(=O)Nc1ccc(S(=O)(=O)c2ccc(F)cc2C(F)(F)F)s1.
What is the InChIKey of (2S)-N-[5-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylthiophen-2-yl]-2-hydroxy-3-methylbutanamide?
The InChIKey is FIFHSYRKMOEEFC-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H15F4NO4S2/c1-8(2)14(22)15(23)21-12-5-6-13(26-12)27(24,25)11-4-3-9(17)7-10(11)16(18,19)20/h3-8,14,22H,1-2H3,(H,21,23)/t14-/m0/s1.
What are the key properties of (2S)-N-[5-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylthiophen-2-yl]-2-hydroxy-3-methylbutanamide?
(2S)-N-[5-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylthiophen-2-yl]-2-hydroxy-3-methylbutanamide has a molecular weight of 425.43 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[5-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylthiophen-2-yl]-2-hydroxy-3-methylbutanamide is sourced from PubChem (CID 141436312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).