3,3,3-trifluoro-N-(2-hydroxy-2,2-dithiophen-2-ylethyl)propane-1-sulfonamide

C13H14F3NO3S3 — CID 119101170

IUPAC3,3,3-trifluoro-N-(2-hydroxy-2,2-dithiophen-2-ylethyl)propane-1-sulfonamide
SMILESO=S(=O)(CCC(F)(F)F)NCC(O)(c1cccs1)c1cccs1
InChIInChI=1S/C13H14F3NO3S3/c14-13(15,16)5-8-23(19,20)17-9-12(18,10-3-1-6-21-10)11-4-2-7-22-11/h1-4,6-7,17-18H,5,8-9H2
InChIKeyXLLRKIOJZAFMJE-UHFFFAOYSA-N
MW385.45 g/mol
LogP2.92
Rot. Bonds7

About 3,3,3-trifluoro-N-(2-hydroxy-2,2-dithiophen-2-ylethyl)propane-1-sulfonamide

3,3,3-trifluoro-N-(2-hydroxy-2,2-dithiophen-2-ylethyl)propane-1-sulfonamide (PubChem CID 119101170) has the molecular formula C13H14F3NO3S3 and a molecular weight of 385.45 g/mol. Its IUPAC name is 3,3,3-trifluoro-N-(2-hydroxy-2,2-dithiophen-2-ylethyl)propane-1-sulfonamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N-(2-hydroxy-2,2-dithiophen-2-ylethyl)propane-1-sulfonamide
PubChem CID119101170
Molecular FormulaC13H14F3NO3S3
Molecular Weight385.45 g/mol
Exact Mass385.01
IUPAC Name3,3,3-trifluoro-N-(2-hydroxy-2,2-dithiophen-2-ylethyl)propane-1-sulfonamide
SMILESO=S(=O)(CCC(F)(F)F)NCC(O)(c1cccs1)c1cccs1
InChIInChI=1S/C13H14F3NO3S3/c14-13(15,16)5-8-23(19,20)17-9-12(18,10-3-1-6-21-10)11-4-2-7-22-11/h1-4,6-7,17-18H,5,8-9H2
InChIKeyXLLRKIOJZAFMJE-UHFFFAOYSA-N
XLogP2.92
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-hydroxy-2,2-dithiophen-2-ylethyl)-2-(4-methoxyphenyl)ethanesulfonamide
CID 121016498
3-fluoro-N-[(2S)-2-hydroxy-2-thiophen-2-ylpropyl]propane-1-sulfonamide
CID 97258053
N-(2-hydroxy-2-thiophen-2-ylpropyl)butane-1-sulfonamide
CID 71782464
N-(2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl)-4-(trifluoromethyl)benzenesulfonamide
CID 121170241
N-(2-hydroxy-2-thiophen-2-ylpropyl)-1-[4-(trifluoromethyl)phenyl]methanesulfonamide
CID 71796922
1-(3-fluorophenyl)-N-(2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl)methanesulfonamide
CID 121170190
N-(2-hydroxy-2,2-dithiophen-2-ylethyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 119101172
3,3,3-trifluoro-N-[(2-thiophen-2-yl-3-pyridinyl)methyl]propane-1-sulfonamide
CID 91625886
N-[(2R)-2-(furan-3-yl)-2-hydroxy-2-thiophen-2-ylethyl]methanesulfonamide
CID 124727787
(E)-N-[(2R)-2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl]-2-phenylethenesulfonamide
CID 124878567
3,3,3-trifluoro-N-(2-pyrazol-1-yl-2-thiophen-2-ylethyl)propane-1-sulfonamide
CID 122265333
N-[(2S)-2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl]-2,3,4,5,6-pentamethylbenzenesulfonamide
CID 124760233

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N-(2-hydroxy-2,2-dithiophen-2-ylethyl)propane-1-sulfonamide?
The IUPAC name of 3,3,3-trifluoro-N-(2-hydroxy-2,2-dithiophen-2-ylethyl)propane-1-sulfonamide (CID 119101170) is 3,3,3-trifluoro-N-(2-hydroxy-2,2-dithiophen-2-ylethyl)propane-1-sulfonamide.
What is the SMILES notation for 3,3,3-trifluoro-N-(2-hydroxy-2,2-dithiophen-2-ylethyl)propane-1-sulfonamide?
The canonical SMILES for 3,3,3-trifluoro-N-(2-hydroxy-2,2-dithiophen-2-ylethyl)propane-1-sulfonamide is O=S(=O)(CCC(F)(F)F)NCC(O)(c1cccs1)c1cccs1.
What is the InChIKey of 3,3,3-trifluoro-N-(2-hydroxy-2,2-dithiophen-2-ylethyl)propane-1-sulfonamide?
The InChIKey is XLLRKIOJZAFMJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO3S3/c14-13(15,16)5-8-23(19,20)17-9-12(18,10-3-1-6-21-10)11-4-2-7-22-11/h1-4,6-7,17-18H,5,8-9H2.
What are the key properties of 3,3,3-trifluoro-N-(2-hydroxy-2,2-dithiophen-2-ylethyl)propane-1-sulfonamide?
3,3,3-trifluoro-N-(2-hydroxy-2,2-dithiophen-2-ylethyl)propane-1-sulfonamide has a molecular weight of 385.45 g/mol, XLogP of 2.92, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N-(2-hydroxy-2,2-dithiophen-2-ylethyl)propane-1-sulfonamide is sourced from PubChem (CID 119101170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).