1,1,1-trifluoro-N-[(3R,4S,5R,6S)-5-methyl-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]methanesulfonamide

C22H26F3NO5S — CID 170420207

IUPAC1,1,1-trifluoro-N-[(3R,4S,5R,6S)-5-methyl-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]methanesulfonamide
SMILESCC1[C@@H](COCc2ccccc2)OC[C@@H](NS(=O)(=O)C(F)(F)F)[C@H]1OCc1ccccc1
InChIInChI=1S/C22H26F3NO5S/c1-16-20(15-29-12-17-8-4-2-5-9-17)30-14-19(26-32(27,28)22(23,24)25)21(16)31-13-18-10-6-3-7-11-18/h2-11,16,19-21,26H,12-15H2,1H3/t16?,19-,20-,21+/m1/s1
InChIKeyWOBNQGBSGXQBEM-HNFCRDGBSA-N
MW473.51 g/mol
LogP3.63
Rot. Bonds9

About 1,1,1-trifluoro-N-[(3R,4S,5R,6S)-5-methyl-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]methanesulfonamide

1,1,1-trifluoro-N-[(3R,4S,5R,6S)-5-methyl-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]methanesulfonamide (PubChem CID 170420207) has the molecular formula C22H26F3NO5S and a molecular weight of 473.51 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[(3R,4S,5R,6S)-5-methyl-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-[(3R,4S,5R,6S)-5-methyl-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]methanesulfonamide
PubChem CID170420207
Molecular FormulaC22H26F3NO5S
Molecular Weight473.51 g/mol
Exact Mass473.15
IUPAC Name1,1,1-trifluoro-N-[(3R,4S,5R,6S)-5-methyl-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]methanesulfonamide
SMILESCC1[C@@H](COCc2ccccc2)OC[C@@H](NS(=O)(=O)C(F)(F)F)[C@H]1OCc1ccccc1
InChIInChI=1S/C22H26F3NO5S/c1-16-20(15-29-12-17-8-4-2-5-9-17)30-14-19(26-32(27,28)22(23,24)25)21(16)31-13-18-10-6-3-7-11-18/h2-11,16,19-21,26H,12-15H2,1H3/t16?,19-,20-,21+/m1/s1
InChIKeyWOBNQGBSGXQBEM-HNFCRDGBSA-N
XLogP3.63
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.51
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-[(3R,4S,5R,6S)-5-methyl-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-[(3R,4S,5R,6S)-5-methyl-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]methanesulfonamide (CID 170420207) is 1,1,1-trifluoro-N-[(3R,4S,5R,6S)-5-methyl-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-[(3R,4S,5R,6S)-5-methyl-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-[(3R,4S,5R,6S)-5-methyl-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]methanesulfonamide is CC1[C@@H](COCc2ccccc2)OC[C@@H](NS(=O)(=O)C(F)(F)F)[C@H]1OCc1ccccc1.
What is the InChIKey of 1,1,1-trifluoro-N-[(3R,4S,5R,6S)-5-methyl-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]methanesulfonamide?
The InChIKey is WOBNQGBSGXQBEM-HNFCRDGBSA-N. The full InChI is InChI=1S/C22H26F3NO5S/c1-16-20(15-29-12-17-8-4-2-5-9-17)30-14-19(26-32(27,28)22(23,24)25)21(16)31-13-18-10-6-3-7-11-18/h2-11,16,19-21,26H,12-15H2,1H3/t16?,19-,20-,21+/m1/s1.
What are the key properties of 1,1,1-trifluoro-N-[(3R,4S,5R,6S)-5-methyl-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]methanesulfonamide?
1,1,1-trifluoro-N-[(3R,4S,5R,6S)-5-methyl-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]methanesulfonamide has a molecular weight of 473.51 g/mol, XLogP of 3.63, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-[(3R,4S,5R,6S)-5-methyl-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]methanesulfonamide is sourced from PubChem (CID 170420207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).