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

C16H23F3N2O3S — CID 118417114

IUPACN-[(1S)-2,2,2-trifluoro-1-[4-[(oxan-2-ylmethylamino)methyl]phenyl]ethyl]methanesulfonamide
SMILESCS(=O)(=O)N[C@@H](c1ccc(CNCC2CCCCO2)cc1)C(F)(F)F
InChIInChI=1S/C16H23F3N2O3S/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/t14?,15-/m0/s1
InChIKeyDASBVQFJTNSSPR-LOACHALJSA-N
MW380.43 g/mol
LogP2.50
Rot. Bonds7

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

N-[(1S)-2,2,2-trifluoro-1-[4-[(oxan-2-ylmethylamino)methyl]phenyl]ethyl]methanesulfonamide (PubChem CID 118417114) has the molecular formula C16H23F3N2O3S and a molecular weight of 380.43 g/mol. Its IUPAC name is N-[(1S)-2,2,2-trifluoro-1-[4-[(oxan-2-ylmethylamino)methyl]phenyl]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[(1S)-2,2,2-trifluoro-1-[4-[(oxan-2-ylmethylamino)methyl]phenyl]ethyl]methanesulfonamide
PubChem CID118417114
Molecular FormulaC16H23F3N2O3S
Molecular Weight380.43 g/mol
Exact Mass380.14
IUPAC NameN-[(1S)-2,2,2-trifluoro-1-[4-[(oxan-2-ylmethylamino)methyl]phenyl]ethyl]methanesulfonamide
SMILESCS(=O)(=O)N[C@@H](c1ccc(CNCC2CCCCO2)cc1)C(F)(F)F
InChIInChI=1S/C16H23F3N2O3S/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/t14?,15-/m0/s1
InChIKeyDASBVQFJTNSSPR-LOACHALJSA-N
XLogP2.50
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(1S)-2,2,2-trifluoro-1-[4-[(oxan-2-ylmethylamino)methyl]phenyl]ethyl]methanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2,2,2-trifluoro-1-[4-[(oxan-2-ylmethylamino)methyl]phenyl]ethyl]methanesulfonamide?
The IUPAC name of N-[(1S)-2,2,2-trifluoro-1-[4-[(oxan-2-ylmethylamino)methyl]phenyl]ethyl]methanesulfonamide (CID 118417114) is N-[(1S)-2,2,2-trifluoro-1-[4-[(oxan-2-ylmethylamino)methyl]phenyl]ethyl]methanesulfonamide.
What is the SMILES notation for N-[(1S)-2,2,2-trifluoro-1-[4-[(oxan-2-ylmethylamino)methyl]phenyl]ethyl]methanesulfonamide?
The canonical SMILES for N-[(1S)-2,2,2-trifluoro-1-[4-[(oxan-2-ylmethylamino)methyl]phenyl]ethyl]methanesulfonamide is CS(=O)(=O)N[C@@H](c1ccc(CNCC2CCCCO2)cc1)C(F)(F)F.
What is the InChIKey of N-[(1S)-2,2,2-trifluoro-1-[4-[(oxan-2-ylmethylamino)methyl]phenyl]ethyl]methanesulfonamide?
The InChIKey is DASBVQFJTNSSPR-LOACHALJSA-N. The full InChI is InChI=1S/C16H23F3N2O3S/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/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?
N-[(1S)-2,2,2-trifluoro-1-[4-[(oxan-2-ylmethylamino)methyl]phenyl]ethyl]methanesulfonamide has a molecular weight of 380.43 g/mol, XLogP of 2.50, 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 is sourced from PubChem (CID 118417114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).