(2R,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-(4-methylsulfonylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxane-2,3-diol

C22H33FN4O6S — CID 71049770

IUPAC(2R,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-(4-methylsulfonylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxane-2,3-diol
SMILESCO[C@H](c1ccc(S(C)(=O)=O)cc1)[C@@H](CF)n1cc(CCN(C)[C@H]2C[C@@H](C)O[C@@H](O)C2O)nn1
InChIInChI=1S/C22H33FN4O6S/c1-14-11-18(20(28)22(29)33-14)26(2)10-9-16-13-27(25-24-16)19(12-23)21(32-3)15-5-7-17(8-6-15)34(4,30)31/h5-8,13-14,18-22,28-29H,9-12H2,1-4H3/t14-,18+,19-,20?,21-,22-/m1/s1
InChIKeyXZVHRLVOAVWASD-XEZWYIMNSA-N
MW500.59 g/mol
LogP0.91
Rot. Bonds10

About (2R,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-(4-methylsulfonylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxane-2,3-diol

(2R,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-(4-methylsulfonylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxane-2,3-diol (PubChem CID 71049770) has the molecular formula C22H33FN4O6S and a molecular weight of 500.59 g/mol. Its IUPAC name is (2R,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-(4-methylsulfonylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxane-2,3-diol.

Molecular Properties

Compound Name(2R,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-(4-methylsulfonylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxane-2,3-diol
PubChem CID71049770
Molecular FormulaC22H33FN4O6S
Molecular Weight500.59 g/mol
Exact Mass500.21
IUPAC Name(2R,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-(4-methylsulfonylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxane-2,3-diol
SMILESCO[C@H](c1ccc(S(C)(=O)=O)cc1)[C@@H](CF)n1cc(CCN(C)[C@H]2C[C@@H](C)O[C@@H](O)C2O)nn1
InChIInChI=1S/C22H33FN4O6S/c1-14-11-18(20(28)22(29)33-14)26(2)10-9-16-13-27(25-24-16)19(12-23)21(32-3)15-5-7-17(8-6-15)34(4,30)31/h5-8,13-14,18-22,28-29H,9-12H2,1-4H3/t14-,18+,19-,20?,21-,22-/m1/s1
InChIKeyXZVHRLVOAVWASD-XEZWYIMNSA-N
XLogP0.91
TPSA127.01 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.59
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (2R,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-(4-methylsulfonylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxane-2,3-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-(4-methylsulfonylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxane-2,3-diol?
The IUPAC name of (2R,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-(4-methylsulfonylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxane-2,3-diol (CID 71049770) is (2R,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-(4-methylsulfonylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxane-2,3-diol.
What is the SMILES notation for (2R,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-(4-methylsulfonylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxane-2,3-diol?
The canonical SMILES for (2R,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-(4-methylsulfonylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxane-2,3-diol is CO[C@H](c1ccc(S(C)(=O)=O)cc1)[C@@H](CF)n1cc(CCN(C)[C@H]2C[C@@H](C)O[C@@H](O)C2O)nn1.
What is the InChIKey of (2R,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-(4-methylsulfonylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxane-2,3-diol?
The InChIKey is XZVHRLVOAVWASD-XEZWYIMNSA-N. The full InChI is InChI=1S/C22H33FN4O6S/c1-14-11-18(20(28)22(29)33-14)26(2)10-9-16-13-27(25-24-16)19(12-23)21(32-3)15-5-7-17(8-6-15)34(4,30)31/h5-8,13-14,18-22,28-29H,9-12H2,1-4H3/t14-,18+,19-,20?,21-,22-/m1/s1.
What are the key properties of (2R,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-(4-methylsulfonylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxane-2,3-diol?
(2R,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-(4-methylsulfonylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxane-2,3-diol has a molecular weight of 500.59 g/mol, XLogP of 0.91, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-(4-methylsulfonylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxane-2,3-diol is sourced from PubChem (CID 71049770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).