N-[(1S)-2,2,2-trifluoro-1-[4-[(oxan-2-ylmethylamino)methyl]phenyl]ethyl]methanesulfonamide;hydrochloride

C16H24ClF3N2O3S — CID 118417113

IUPACN-[(1S)-2,2,2-trifluoro-1-[4-[(oxan-2-ylmethylamino)methyl]phenyl]ethyl]methanesulfonamide;hydrochloride
SMILESCS(=O)(=O)N[C@@H](c1ccc(CNCC2CCCCO2)cc1)C(F)(F)F.Cl
InChIInChI=1S/C16H23F3N2O3S.ClH/c1-25(22,23)21-15(16(17,18)19)13-7-5-12(6-8-13)10-20-11-14-4-2-3-9-24-14;/h5-8,14-15,20-21H,2-4,9-11H2,1H3;1H/t14?,15-;/m0./s1
InChIKeyDBVSHIUSCSLLBF-SCYKNNLXSA-N
MW416.89 g/mol
LogP2.92
Rot. Bonds7

About N-[(1S)-2,2,2-trifluoro-1-[4-[(oxan-2-ylmethylamino)methyl]phenyl]ethyl]methanesulfonamide;hydrochloride

N-[(1S)-2,2,2-trifluoro-1-[4-[(oxan-2-ylmethylamino)methyl]phenyl]ethyl]methanesulfonamide;hydrochloride (PubChem CID 118417113) has the molecular formula C16H24ClF3N2O3S and a molecular weight of 416.89 g/mol. Its IUPAC name is N-[(1S)-2,2,2-trifluoro-1-[4-[(oxan-2-ylmethylamino)methyl]phenyl]ethyl]methanesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[(1S)-2,2,2-trifluoro-1-[4-[(oxan-2-ylmethylamino)methyl]phenyl]ethyl]methanesulfonamide;hydrochloride
PubChem CID118417113
Molecular FormulaC16H24ClF3N2O3S
Molecular Weight416.89 g/mol
Exact Mass416.11
IUPAC NameN-[(1S)-2,2,2-trifluoro-1-[4-[(oxan-2-ylmethylamino)methyl]phenyl]ethyl]methanesulfonamide;hydrochloride
SMILESCS(=O)(=O)N[C@@H](c1ccc(CNCC2CCCCO2)cc1)C(F)(F)F.Cl
InChIInChI=1S/C16H23F3N2O3S.ClH/c1-25(22,23)21-15(16(17,18)19)13-7-5-12(6-8-13)10-20-11-14-4-2-3-9-24-14;/h5-8,14-15,20-21H,2-4,9-11H2,1H3;1H/t14?,15-;/m0./s1
InChIKeyDBVSHIUSCSLLBF-SCYKNNLXSA-N
XLogP2.92
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.89
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2,2,2-trifluoro-1-[4-[(oxan-2-ylmethylamino)methyl]phenyl]ethyl]methanesulfonamide;hydrochloride?
The IUPAC name of N-[(1S)-2,2,2-trifluoro-1-[4-[(oxan-2-ylmethylamino)methyl]phenyl]ethyl]methanesulfonamide;hydrochloride (CID 118417113) is N-[(1S)-2,2,2-trifluoro-1-[4-[(oxan-2-ylmethylamino)methyl]phenyl]ethyl]methanesulfonamide;hydrochloride.
What is the SMILES notation for N-[(1S)-2,2,2-trifluoro-1-[4-[(oxan-2-ylmethylamino)methyl]phenyl]ethyl]methanesulfonamide;hydrochloride?
The canonical SMILES for N-[(1S)-2,2,2-trifluoro-1-[4-[(oxan-2-ylmethylamino)methyl]phenyl]ethyl]methanesulfonamide;hydrochloride is CS(=O)(=O)N[C@@H](c1ccc(CNCC2CCCCO2)cc1)C(F)(F)F.Cl.
What is the InChIKey of N-[(1S)-2,2,2-trifluoro-1-[4-[(oxan-2-ylmethylamino)methyl]phenyl]ethyl]methanesulfonamide;hydrochloride?
The InChIKey is DBVSHIUSCSLLBF-SCYKNNLXSA-N. The full InChI is InChI=1S/C16H23F3N2O3S.ClH/c1-25(22,23)21-15(16(17,18)19)13-7-5-12(6-8-13)10-20-11-14-4-2-3-9-24-14;/h5-8,14-15,20-21H,2-4,9-11H2,1H3;1H/t14?,15-;/m0./s1.
What are the key properties of N-[(1S)-2,2,2-trifluoro-1-[4-[(oxan-2-ylmethylamino)methyl]phenyl]ethyl]methanesulfonamide;hydrochloride?
N-[(1S)-2,2,2-trifluoro-1-[4-[(oxan-2-ylmethylamino)methyl]phenyl]ethyl]methanesulfonamide;hydrochloride has a molecular weight of 416.89 g/mol, XLogP of 2.92, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2,2,2-trifluoro-1-[4-[(oxan-2-ylmethylamino)methyl]phenyl]ethyl]methanesulfonamide;hydrochloride is sourced from PubChem (CID 118417113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).