N-[(1R)-1-(3,4-difluorophenyl)ethyl]-N-methyl-1-(oxan-4-yl)methanesulfonamide

C15H21F2NO3S — CID 99817100

IUPACN-[(1R)-1-(3,4-difluorophenyl)ethyl]-N-methyl-1-(oxan-4-yl)methanesulfonamide
SMILESC[C@H](c1ccc(F)c(F)c1)N(C)S(=O)(=O)CC1CCOCC1
InChIInChI=1S/C15H21F2NO3S/c1-11(13-3-4-14(16)15(17)9-13)18(2)22(19,20)10-12-5-7-21-8-6-12/h3-4,9,11-12H,5-8,10H2,1-2H3/t11-/m1/s1
InChIKeyQJWAUYSJHQWUSN-LLVKDONJSA-N
MW333.40 g/mol
LogP2.71
Rot. Bonds5

About N-[(1R)-1-(3,4-difluorophenyl)ethyl]-N-methyl-1-(oxan-4-yl)methanesulfonamide

N-[(1R)-1-(3,4-difluorophenyl)ethyl]-N-methyl-1-(oxan-4-yl)methanesulfonamide (PubChem CID 99817100) has the molecular formula C15H21F2NO3S and a molecular weight of 333.40 g/mol. Its IUPAC name is N-[(1R)-1-(3,4-difluorophenyl)ethyl]-N-methyl-1-(oxan-4-yl)methanesulfonamide.

Molecular Properties

Compound NameN-[(1R)-1-(3,4-difluorophenyl)ethyl]-N-methyl-1-(oxan-4-yl)methanesulfonamide
PubChem CID99817100
Molecular FormulaC15H21F2NO3S
Molecular Weight333.40 g/mol
Exact Mass333.12
IUPAC NameN-[(1R)-1-(3,4-difluorophenyl)ethyl]-N-methyl-1-(oxan-4-yl)methanesulfonamide
SMILESC[C@H](c1ccc(F)c(F)c1)N(C)S(=O)(=O)CC1CCOCC1
InChIInChI=1S/C15H21F2NO3S/c1-11(13-3-4-14(16)15(17)9-13)18(2)22(19,20)10-12-5-7-21-8-6-12/h3-4,9,11-12H,5-8,10H2,1-2H3/t11-/m1/s1
InChIKeyQJWAUYSJHQWUSN-LLVKDONJSA-N
XLogP2.71
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.40
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(3,4-difluorophenyl)ethyl]-N-methyl-1-(oxan-4-yl)methanesulfonamide?
The IUPAC name of N-[(1R)-1-(3,4-difluorophenyl)ethyl]-N-methyl-1-(oxan-4-yl)methanesulfonamide (CID 99817100) is N-[(1R)-1-(3,4-difluorophenyl)ethyl]-N-methyl-1-(oxan-4-yl)methanesulfonamide.
What is the SMILES notation for N-[(1R)-1-(3,4-difluorophenyl)ethyl]-N-methyl-1-(oxan-4-yl)methanesulfonamide?
The canonical SMILES for N-[(1R)-1-(3,4-difluorophenyl)ethyl]-N-methyl-1-(oxan-4-yl)methanesulfonamide is C[C@H](c1ccc(F)c(F)c1)N(C)S(=O)(=O)CC1CCOCC1.
What is the InChIKey of N-[(1R)-1-(3,4-difluorophenyl)ethyl]-N-methyl-1-(oxan-4-yl)methanesulfonamide?
The InChIKey is QJWAUYSJHQWUSN-LLVKDONJSA-N. The full InChI is InChI=1S/C15H21F2NO3S/c1-11(13-3-4-14(16)15(17)9-13)18(2)22(19,20)10-12-5-7-21-8-6-12/h3-4,9,11-12H,5-8,10H2,1-2H3/t11-/m1/s1.
What are the key properties of N-[(1R)-1-(3,4-difluorophenyl)ethyl]-N-methyl-1-(oxan-4-yl)methanesulfonamide?
N-[(1R)-1-(3,4-difluorophenyl)ethyl]-N-methyl-1-(oxan-4-yl)methanesulfonamide has a molecular weight of 333.40 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(3,4-difluorophenyl)ethyl]-N-methyl-1-(oxan-4-yl)methanesulfonamide is sourced from PubChem (CID 99817100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).