N-[4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]-1-benzothiophene-2-sulfonamide

C13H11F6NO3S2 — CID 11407129

IUPACN-[4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]-1-benzothiophene-2-sulfonamide
SMILESO=S(=O)(NC(CO)C(C(F)(F)F)C(F)(F)F)c1cc2ccccc2s1
InChIInChI=1S/C13H11F6NO3S2/c14-12(15,16)11(13(17,18)19)8(6-21)20-25(22,23)10-5-7-3-1-2-4-9(7)24-10/h1-5,8,11,20-21H,6H2
InChIKeyNFRHMCWDOSGFLS-UHFFFAOYSA-N
MW407.36 g/mol
LogP3.28
Rot. Bonds5

About N-[4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]-1-benzothiophene-2-sulfonamide

N-[4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]-1-benzothiophene-2-sulfonamide (PubChem CID 11407129) has the molecular formula C13H11F6NO3S2 and a molecular weight of 407.36 g/mol. Its IUPAC name is N-[4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]-1-benzothiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]-1-benzothiophene-2-sulfonamide
PubChem CID11407129
Molecular FormulaC13H11F6NO3S2
Molecular Weight407.36 g/mol
Exact Mass407.01
IUPAC NameN-[4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]-1-benzothiophene-2-sulfonamide
SMILESO=S(=O)(NC(CO)C(C(F)(F)F)C(F)(F)F)c1cc2ccccc2s1
InChIInChI=1S/C13H11F6NO3S2/c14-12(15,16)11(13(17,18)19)8(6-21)20-25(22,23)10-5-7-3-1-2-4-9(7)24-10/h1-5,8,11,20-21H,6H2
InChIKeyNFRHMCWDOSGFLS-UHFFFAOYSA-N
XLogP3.28
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.36
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]-1-benzothiophene-2-sulfonamide?
The IUPAC name of N-[4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]-1-benzothiophene-2-sulfonamide (CID 11407129) is N-[4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]-1-benzothiophene-2-sulfonamide.
What is the SMILES notation for N-[4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]-1-benzothiophene-2-sulfonamide?
The canonical SMILES for N-[4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]-1-benzothiophene-2-sulfonamide is O=S(=O)(NC(CO)C(C(F)(F)F)C(F)(F)F)c1cc2ccccc2s1.
What is the InChIKey of N-[4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]-1-benzothiophene-2-sulfonamide?
The InChIKey is NFRHMCWDOSGFLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F6NO3S2/c14-12(15,16)11(13(17,18)19)8(6-21)20-25(22,23)10-5-7-3-1-2-4-9(7)24-10/h1-5,8,11,20-21H,6H2.
What are the key properties of N-[4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]-1-benzothiophene-2-sulfonamide?
N-[4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]-1-benzothiophene-2-sulfonamide has a molecular weight of 407.36 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]-1-benzothiophene-2-sulfonamide is sourced from PubChem (CID 11407129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).