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

C12H13F6NO3S — CID 24765551

IUPAC3-methyl-N-[4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]benzenesulfonamide
SMILESCc1cccc(S(=O)(=O)NC(CO)C(C(F)(F)F)C(F)(F)F)c1
InChIInChI=1S/C12H13F6NO3S/c1-7-3-2-4-8(5-7)23(21,22)19-9(6-20)10(11(13,14)15)12(16,17)18/h2-5,9-10,19-20H,6H2,1H3
InChIKeyNGNYUTSSHGDGAH-UHFFFAOYSA-N
MW365.30 g/mol
LogP2.38
Rot. Bonds5

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

3-methyl-N-[4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]benzenesulfonamide (PubChem CID 24765551) has the molecular formula C12H13F6NO3S and a molecular weight of 365.30 g/mol. Its IUPAC name is 3-methyl-N-[4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-methyl-N-[4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]benzenesulfonamide
PubChem CID24765551
Molecular FormulaC12H13F6NO3S
Molecular Weight365.30 g/mol
Exact Mass365.05
IUPAC Name3-methyl-N-[4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]benzenesulfonamide
SMILESCc1cccc(S(=O)(=O)NC(CO)C(C(F)(F)F)C(F)(F)F)c1
InChIInChI=1S/C12H13F6NO3S/c1-7-3-2-4-8(5-7)23(21,22)19-9(6-20)10(11(13,14)15)12(16,17)18/h2-5,9-10,19-20H,6H2,1H3
InChIKeyNGNYUTSSHGDGAH-UHFFFAOYSA-N
XLogP2.38
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.30
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]benzenesulfonamide?
The IUPAC name of 3-methyl-N-[4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]benzenesulfonamide (CID 24765551) is 3-methyl-N-[4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]benzenesulfonamide.
What is the SMILES notation for 3-methyl-N-[4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]benzenesulfonamide?
The canonical SMILES for 3-methyl-N-[4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]benzenesulfonamide is Cc1cccc(S(=O)(=O)NC(CO)C(C(F)(F)F)C(F)(F)F)c1.
What is the InChIKey of 3-methyl-N-[4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]benzenesulfonamide?
The InChIKey is NGNYUTSSHGDGAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F6NO3S/c1-7-3-2-4-8(5-7)23(21,22)19-9(6-20)10(11(13,14)15)12(16,17)18/h2-5,9-10,19-20H,6H2,1H3.
What are the key properties of 3-methyl-N-[4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]benzenesulfonamide?
3-methyl-N-[4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]benzenesulfonamide has a molecular weight of 365.30 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]benzenesulfonamide is sourced from PubChem (CID 24765551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).