N-[(3R,4S,5S,6R)-6-ethyl-5-methyl-4-phenylmethoxyoxan-3-yl]-1,1,1-trifluoromethanesulfonamide

C16H22F3NO4S — CID 170420206

IUPACN-[(3R,4S,5S,6R)-6-ethyl-5-methyl-4-phenylmethoxyoxan-3-yl]-1,1,1-trifluoromethanesulfonamide
SMILESCC[C@H]1OC[C@@H](NS(=O)(=O)C(F)(F)F)[C@@H](OCc2ccccc2)C1C
InChIInChI=1S/C16H22F3NO4S/c1-3-14-11(2)15(24-9-12-7-5-4-6-8-12)13(10-23-14)20-25(21,22)16(17,18)19/h4-8,11,13-15,20H,3,9-10H2,1-2H3/t11?,13-,14-,15+/m1/s1
InChIKeyAESXETHJVPSLBB-WKOCEIDGSA-N
MW381.42 g/mol
LogP2.82
Rot. Bonds6

About N-[(3R,4S,5S,6R)-6-ethyl-5-methyl-4-phenylmethoxyoxan-3-yl]-1,1,1-trifluoromethanesulfonamide

N-[(3R,4S,5S,6R)-6-ethyl-5-methyl-4-phenylmethoxyoxan-3-yl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 170420206) has the molecular formula C16H22F3NO4S and a molecular weight of 381.42 g/mol. Its IUPAC name is N-[(3R,4S,5S,6R)-6-ethyl-5-methyl-4-phenylmethoxyoxan-3-yl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[(3R,4S,5S,6R)-6-ethyl-5-methyl-4-phenylmethoxyoxan-3-yl]-1,1,1-trifluoromethanesulfonamide
PubChem CID170420206
Molecular FormulaC16H22F3NO4S
Molecular Weight381.42 g/mol
Exact Mass381.12
IUPAC NameN-[(3R,4S,5S,6R)-6-ethyl-5-methyl-4-phenylmethoxyoxan-3-yl]-1,1,1-trifluoromethanesulfonamide
SMILESCC[C@H]1OC[C@@H](NS(=O)(=O)C(F)(F)F)[C@@H](OCc2ccccc2)C1C
InChIInChI=1S/C16H22F3NO4S/c1-3-14-11(2)15(24-9-12-7-5-4-6-8-12)13(10-23-14)20-25(21,22)16(17,18)19/h4-8,11,13-15,20H,3,9-10H2,1-2H3/t11?,13-,14-,15+/m1/s1
InChIKeyAESXETHJVPSLBB-WKOCEIDGSA-N
XLogP2.82
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.42
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S,5S,6R)-6-ethyl-5-methyl-4-phenylmethoxyoxan-3-yl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[(3R,4S,5S,6R)-6-ethyl-5-methyl-4-phenylmethoxyoxan-3-yl]-1,1,1-trifluoromethanesulfonamide (CID 170420206) is N-[(3R,4S,5S,6R)-6-ethyl-5-methyl-4-phenylmethoxyoxan-3-yl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[(3R,4S,5S,6R)-6-ethyl-5-methyl-4-phenylmethoxyoxan-3-yl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[(3R,4S,5S,6R)-6-ethyl-5-methyl-4-phenylmethoxyoxan-3-yl]-1,1,1-trifluoromethanesulfonamide is CC[C@H]1OC[C@@H](NS(=O)(=O)C(F)(F)F)[C@@H](OCc2ccccc2)C1C.
What is the InChIKey of N-[(3R,4S,5S,6R)-6-ethyl-5-methyl-4-phenylmethoxyoxan-3-yl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is AESXETHJVPSLBB-WKOCEIDGSA-N. The full InChI is InChI=1S/C16H22F3NO4S/c1-3-14-11(2)15(24-9-12-7-5-4-6-8-12)13(10-23-14)20-25(21,22)16(17,18)19/h4-8,11,13-15,20H,3,9-10H2,1-2H3/t11?,13-,14-,15+/m1/s1.
What are the key properties of N-[(3R,4S,5S,6R)-6-ethyl-5-methyl-4-phenylmethoxyoxan-3-yl]-1,1,1-trifluoromethanesulfonamide?
N-[(3R,4S,5S,6R)-6-ethyl-5-methyl-4-phenylmethoxyoxan-3-yl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 381.42 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S,5S,6R)-6-ethyl-5-methyl-4-phenylmethoxyoxan-3-yl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 170420206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).