N-[2-[1-(4-cyclohexylphenyl)-3,3-dimethyl-1-oxobutan-2-yl]sulfanylethyl]-N-ethyl-1,1,1-trifluoromethanesulfonamide

C23H34F3NO3S2 — CID 90329105

IUPACN-[2-[1-(4-cyclohexylphenyl)-3,3-dimethyl-1-oxobutan-2-yl]sulfanylethyl]-N-ethyl-1,1,1-trifluoromethanesulfonamide
SMILESCCN(CCSC(C(=O)c1ccc(C2CCCCC2)cc1)C(C)(C)C)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C23H34F3NO3S2/c1-5-27(32(29,30)23(24,25)26)15-16-31-21(22(2,3)4)20(28)19-13-11-18(12-14-19)17-9-7-6-8-10-17/h11-14,17,21H,5-10,15-16H2,1-4H3
InChIKeyPYHAHOGWKFNTDW-UHFFFAOYSA-N
MW493.66 g/mol
LogP6.24
Rot. Bonds9

About N-[2-[1-(4-cyclohexylphenyl)-3,3-dimethyl-1-oxobutan-2-yl]sulfanylethyl]-N-ethyl-1,1,1-trifluoromethanesulfonamide

N-[2-[1-(4-cyclohexylphenyl)-3,3-dimethyl-1-oxobutan-2-yl]sulfanylethyl]-N-ethyl-1,1,1-trifluoromethanesulfonamide (PubChem CID 90329105) has the molecular formula C23H34F3NO3S2 and a molecular weight of 493.66 g/mol. Its IUPAC name is N-[2-[1-(4-cyclohexylphenyl)-3,3-dimethyl-1-oxobutan-2-yl]sulfanylethyl]-N-ethyl-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[2-[1-(4-cyclohexylphenyl)-3,3-dimethyl-1-oxobutan-2-yl]sulfanylethyl]-N-ethyl-1,1,1-trifluoromethanesulfonamide
PubChem CID90329105
Molecular FormulaC23H34F3NO3S2
Molecular Weight493.66 g/mol
Exact Mass493.19
IUPAC NameN-[2-[1-(4-cyclohexylphenyl)-3,3-dimethyl-1-oxobutan-2-yl]sulfanylethyl]-N-ethyl-1,1,1-trifluoromethanesulfonamide
SMILESCCN(CCSC(C(=O)c1ccc(C2CCCCC2)cc1)C(C)(C)C)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C23H34F3NO3S2/c1-5-27(32(29,30)23(24,25)26)15-16-31-21(22(2,3)4)20(28)19-13-11-18(12-14-19)17-9-7-6-8-10-17/h11-14,17,21H,5-10,15-16H2,1-4H3
InChIKeyPYHAHOGWKFNTDW-UHFFFAOYSA-N
XLogP6.24
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.66
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(4-cyclohexylphenyl)-3,3-dimethyl-1-oxobutan-2-yl]sulfanylethyl]-N-ethyl-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[2-[1-(4-cyclohexylphenyl)-3,3-dimethyl-1-oxobutan-2-yl]sulfanylethyl]-N-ethyl-1,1,1-trifluoromethanesulfonamide (CID 90329105) is N-[2-[1-(4-cyclohexylphenyl)-3,3-dimethyl-1-oxobutan-2-yl]sulfanylethyl]-N-ethyl-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[2-[1-(4-cyclohexylphenyl)-3,3-dimethyl-1-oxobutan-2-yl]sulfanylethyl]-N-ethyl-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[2-[1-(4-cyclohexylphenyl)-3,3-dimethyl-1-oxobutan-2-yl]sulfanylethyl]-N-ethyl-1,1,1-trifluoromethanesulfonamide is CCN(CCSC(C(=O)c1ccc(C2CCCCC2)cc1)C(C)(C)C)S(=O)(=O)C(F)(F)F.
What is the InChIKey of N-[2-[1-(4-cyclohexylphenyl)-3,3-dimethyl-1-oxobutan-2-yl]sulfanylethyl]-N-ethyl-1,1,1-trifluoromethanesulfonamide?
The InChIKey is PYHAHOGWKFNTDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34F3NO3S2/c1-5-27(32(29,30)23(24,25)26)15-16-31-21(22(2,3)4)20(28)19-13-11-18(12-14-19)17-9-7-6-8-10-17/h11-14,17,21H,5-10,15-16H2,1-4H3.
What are the key properties of N-[2-[1-(4-cyclohexylphenyl)-3,3-dimethyl-1-oxobutan-2-yl]sulfanylethyl]-N-ethyl-1,1,1-trifluoromethanesulfonamide?
N-[2-[1-(4-cyclohexylphenyl)-3,3-dimethyl-1-oxobutan-2-yl]sulfanylethyl]-N-ethyl-1,1,1-trifluoromethanesulfonamide has a molecular weight of 493.66 g/mol, XLogP of 6.24, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-(4-cyclohexylphenyl)-3,3-dimethyl-1-oxobutan-2-yl]sulfanylethyl]-N-ethyl-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 90329105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).