5-chloro-N-[(2R,3R)-4,4,4-trifluoro-1-hydroxy-3-phenylbutan-2-yl]thiophene-2-sulfonamide

C14H13ClF3NO3S2 — CID 25204809

IUPAC5-chloro-N-[(2R,3R)-4,4,4-trifluoro-1-hydroxy-3-phenylbutan-2-yl]thiophene-2-sulfonamide
SMILESO=S(=O)(N[C@@H](CO)[C@@H](c1ccccc1)C(F)(F)F)c1ccc(Cl)s1
InChIInChI=1S/C14H13ClF3NO3S2/c15-11-6-7-12(23-11)24(21,22)19-10(8-20)13(14(16,17)18)9-4-2-1-3-5-9/h1-7,10,13,19-20H,8H2/t10-,13+/m0/s1
InChIKeyIFONAXXIMSLLQL-GXFFZTMASA-N
MW399.84 g/mol
LogP3.39
Rot. Bonds6

About 5-chloro-N-[(2R,3R)-4,4,4-trifluoro-1-hydroxy-3-phenylbutan-2-yl]thiophene-2-sulfonamide

5-chloro-N-[(2R,3R)-4,4,4-trifluoro-1-hydroxy-3-phenylbutan-2-yl]thiophene-2-sulfonamide (PubChem CID 25204809) has the molecular formula C14H13ClF3NO3S2 and a molecular weight of 399.84 g/mol. Its IUPAC name is 5-chloro-N-[(2R,3R)-4,4,4-trifluoro-1-hydroxy-3-phenylbutan-2-yl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-chloro-N-[(2R,3R)-4,4,4-trifluoro-1-hydroxy-3-phenylbutan-2-yl]thiophene-2-sulfonamide
PubChem CID25204809
Molecular FormulaC14H13ClF3NO3S2
Molecular Weight399.84 g/mol
Exact Mass399.00
IUPAC Name5-chloro-N-[(2R,3R)-4,4,4-trifluoro-1-hydroxy-3-phenylbutan-2-yl]thiophene-2-sulfonamide
SMILESO=S(=O)(N[C@@H](CO)[C@@H](c1ccccc1)C(F)(F)F)c1ccc(Cl)s1
InChIInChI=1S/C14H13ClF3NO3S2/c15-11-6-7-12(23-11)24(21,22)19-10(8-20)13(14(16,17)18)9-4-2-1-3-5-9/h1-7,10,13,19-20H,8H2/t10-,13+/m0/s1
InChIKeyIFONAXXIMSLLQL-GXFFZTMASA-N
XLogP3.39
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.84
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,5-dichloro-N-(2-hydroxy-2-phenylethyl)-3-thiophenesulfonamide
CID 2812772
5-chloro-N-[(2S,3R)-1-hydroxy-3-phenylhexan-2-yl]thiophene-2-sulfonamide
CID 44571713
5-chloro-N-[(2S,3S)-1-hydroxy-3-phenylbutan-2-yl]thiophene-2-sulfonamide
CID 44571759
5-chloro-N-[(2S,3R)-1-hydroxy-3-phenyloctan-2-yl]thiophene-2-sulfonamide
CID 44571757
5-chloro-N-[(2S)-3-hydroxy-1,1-diphenylpropan-2-yl]thiophene-2-sulfonamide
CID 44571760
5-chloro-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)thiophene-2-sulfonamide
CID 71781999
5-Chloro-n-((2s,3r)-3-(3,5-difluorophenyl)-4,4,4-trifluoro-1-hydroxybutan-2-yl)thiophene-2-sulfonamide
CID 57552320
5-chloro-N-[(2S,3S)-3-ethyl-5,5,5-trifluoro-1-hydroxypentan-2-yl]-3-methyl-1-benzothiophene-2-sulfonamide
CID 11350895
5-chloro-N-[(2S,3R)-4,4,4-trifluoro-3-(3-fluorophenyl)-1-hydroxybutan-2-yl]thiophene-2-sulfonamide
CID 25138322
5-Chloro-n-[3,3,3-trifluoro-1-(hydroxymethyl)-2-phenylpropyl]thiophene-2-sulfonamide
CID 25204808
5-chloro-N-[(2S,3S)-4,4,4-trifluoro-1-hydroxy-3-phenylbutan-2-yl]thiophene-2-sulfonamide
CID 25204810
5-chloro-N-[(2S,3R)-4,4,4-trifluoro-1-hydroxy-3-phenylbutan-2-yl]thiophene-2-sulfonamide
CID 25204811

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2R,3R)-4,4,4-trifluoro-1-hydroxy-3-phenylbutan-2-yl]thiophene-2-sulfonamide?
The IUPAC name of 5-chloro-N-[(2R,3R)-4,4,4-trifluoro-1-hydroxy-3-phenylbutan-2-yl]thiophene-2-sulfonamide (CID 25204809) is 5-chloro-N-[(2R,3R)-4,4,4-trifluoro-1-hydroxy-3-phenylbutan-2-yl]thiophene-2-sulfonamide.
What is the SMILES notation for 5-chloro-N-[(2R,3R)-4,4,4-trifluoro-1-hydroxy-3-phenylbutan-2-yl]thiophene-2-sulfonamide?
The canonical SMILES for 5-chloro-N-[(2R,3R)-4,4,4-trifluoro-1-hydroxy-3-phenylbutan-2-yl]thiophene-2-sulfonamide is O=S(=O)(N[C@@H](CO)[C@@H](c1ccccc1)C(F)(F)F)c1ccc(Cl)s1.
What is the InChIKey of 5-chloro-N-[(2R,3R)-4,4,4-trifluoro-1-hydroxy-3-phenylbutan-2-yl]thiophene-2-sulfonamide?
The InChIKey is IFONAXXIMSLLQL-GXFFZTMASA-N. The full InChI is InChI=1S/C14H13ClF3NO3S2/c15-11-6-7-12(23-11)24(21,22)19-10(8-20)13(14(16,17)18)9-4-2-1-3-5-9/h1-7,10,13,19-20H,8H2/t10-,13+/m0/s1.
What are the key properties of 5-chloro-N-[(2R,3R)-4,4,4-trifluoro-1-hydroxy-3-phenylbutan-2-yl]thiophene-2-sulfonamide?
5-chloro-N-[(2R,3R)-4,4,4-trifluoro-1-hydroxy-3-phenylbutan-2-yl]thiophene-2-sulfonamide has a molecular weight of 399.84 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(2R,3R)-4,4,4-trifluoro-1-hydroxy-3-phenylbutan-2-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 25204809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).