4-hydroxy-4-methyl-N-(2,2,2-trifluoroethyl)azepane-1-sulfonamide

C9H17F3N2O3S — CID 107407040

IUPAC4-hydroxy-4-methyl-N-(2,2,2-trifluoroethyl)azepane-1-sulfonamide
SMILESCC1(O)CCCN(S(=O)(=O)NCC(F)(F)F)CC1
InChIInChI=1S/C9H17F3N2O3S/c1-8(15)3-2-5-14(6-4-8)18(16,17)13-7-9(10,11)12/h13,15H,2-7H2,1H3
InChIKeyLJKDNTIKANIICE-UHFFFAOYSA-N
MW290.31 g/mol
LogP0.62
Rot. Bonds3

About 4-hydroxy-4-methyl-N-(2,2,2-trifluoroethyl)azepane-1-sulfonamide

4-hydroxy-4-methyl-N-(2,2,2-trifluoroethyl)azepane-1-sulfonamide (PubChem CID 107407040) has the molecular formula C9H17F3N2O3S and a molecular weight of 290.31 g/mol. Its IUPAC name is 4-hydroxy-4-methyl-N-(2,2,2-trifluoroethyl)azepane-1-sulfonamide.

Molecular Properties

Compound Name4-hydroxy-4-methyl-N-(2,2,2-trifluoroethyl)azepane-1-sulfonamide
PubChem CID107407040
Molecular FormulaC9H17F3N2O3S
Molecular Weight290.31 g/mol
Exact Mass290.09
IUPAC Name4-hydroxy-4-methyl-N-(2,2,2-trifluoroethyl)azepane-1-sulfonamide
SMILESCC1(O)CCCN(S(=O)(=O)NCC(F)(F)F)CC1
InChIInChI=1S/C9H17F3N2O3S/c1-8(15)3-2-5-14(6-4-8)18(16,17)13-7-9(10,11)12/h13,15H,2-7H2,1H3
InChIKeyLJKDNTIKANIICE-UHFFFAOYSA-N
XLogP0.62
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-methyl-N-(2,2,2-trifluoroethyl)azepane-1-sulfonamide?
The IUPAC name of 4-hydroxy-4-methyl-N-(2,2,2-trifluoroethyl)azepane-1-sulfonamide (CID 107407040) is 4-hydroxy-4-methyl-N-(2,2,2-trifluoroethyl)azepane-1-sulfonamide.
What is the SMILES notation for 4-hydroxy-4-methyl-N-(2,2,2-trifluoroethyl)azepane-1-sulfonamide?
The canonical SMILES for 4-hydroxy-4-methyl-N-(2,2,2-trifluoroethyl)azepane-1-sulfonamide is CC1(O)CCCN(S(=O)(=O)NCC(F)(F)F)CC1.
What is the InChIKey of 4-hydroxy-4-methyl-N-(2,2,2-trifluoroethyl)azepane-1-sulfonamide?
The InChIKey is LJKDNTIKANIICE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3N2O3S/c1-8(15)3-2-5-14(6-4-8)18(16,17)13-7-9(10,11)12/h13,15H,2-7H2,1H3.
What are the key properties of 4-hydroxy-4-methyl-N-(2,2,2-trifluoroethyl)azepane-1-sulfonamide?
4-hydroxy-4-methyl-N-(2,2,2-trifluoroethyl)azepane-1-sulfonamide has a molecular weight of 290.31 g/mol, XLogP of 0.62, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-methyl-N-(2,2,2-trifluoroethyl)azepane-1-sulfonamide is sourced from PubChem (CID 107407040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).