methyl (2S,3S)-4-[4-[(3,5-difluorophenyl)methoxy]phenyl]sulfonyl-2-methylthiomorpholine-3-carboxylate

C20H21F2NO5S2 — CID 57193232

IUPACmethyl (2S,3S)-4-[4-[(3,5-difluorophenyl)methoxy]phenyl]sulfonyl-2-methylthiomorpholine-3-carboxylate
SMILESCOC(=O)[C@H]1[C@H](C)SCCN1S(=O)(=O)c1ccc(OCc2cc(F)cc(F)c2)cc1
InChIInChI=1S/C20H21F2NO5S2/c1-13-19(20(24)27-2)23(7-8-29-13)30(25,26)18-5-3-17(4-6-18)28-12-14-9-15(21)11-16(22)10-14/h3-6,9-11,13,19H,7-8,12H2,1-2H3/t13-,19+/m0/s1
InChIKeyFVUGYCPLNVVGST-ORAYPTAESA-N
MW457.52 g/mol
LogP3.21
Rot. Bonds6

About methyl (2S,3S)-4-[4-[(3,5-difluorophenyl)methoxy]phenyl]sulfonyl-2-methylthiomorpholine-3-carboxylate

methyl (2S,3S)-4-[4-[(3,5-difluorophenyl)methoxy]phenyl]sulfonyl-2-methylthiomorpholine-3-carboxylate (PubChem CID 57193232) has the molecular formula C20H21F2NO5S2 and a molecular weight of 457.52 g/mol. Its IUPAC name is methyl (2S,3S)-4-[4-[(3,5-difluorophenyl)methoxy]phenyl]sulfonyl-2-methylthiomorpholine-3-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S)-4-[4-[(3,5-difluorophenyl)methoxy]phenyl]sulfonyl-2-methylthiomorpholine-3-carboxylate
PubChem CID57193232
Molecular FormulaC20H21F2NO5S2
Molecular Weight457.52 g/mol
Exact Mass457.08
IUPAC Namemethyl (2S,3S)-4-[4-[(3,5-difluorophenyl)methoxy]phenyl]sulfonyl-2-methylthiomorpholine-3-carboxylate
SMILESCOC(=O)[C@H]1[C@H](C)SCCN1S(=O)(=O)c1ccc(OCc2cc(F)cc(F)c2)cc1
InChIInChI=1S/C20H21F2NO5S2/c1-13-19(20(24)27-2)23(7-8-29-13)30(25,26)18-5-3-17(4-6-18)28-12-14-9-15(21)11-16(22)10-14/h3-6,9-11,13,19H,7-8,12H2,1-2H3/t13-,19+/m0/s1
InChIKeyFVUGYCPLNVVGST-ORAYPTAESA-N
XLogP3.21
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.52
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,3S)-4-[4-[(3,5-difluorophenyl)methoxy]phenyl]sulfonyl-N-hydroxy-2-methylthiomorpholine-3-carboxamide
CID 57038179
methyl (2R,3R)-1-[4-[(3,5-difluorophenyl)methoxy]phenyl]sulfonyl-3-methylaziridine-2-carboxylate
CID 86589674
4-[4-[(3-fluorophenyl)methoxy]phenyl]sulfonyl-N-hydroxy-2-methyl-1,1-dioxo-1,4-thiazinane-3-carboxamide
CID 87966014
methyl 3-(4-butoxyphenyl)sulfonyl-1,3-thiazolidine-2-carboxylate
CID 3729057
N-[4-[[(2S)-2-(4-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]sulfonyl]phenyl]acetamide
CID 1026068
4-[4-[(4-fluorophenyl)methoxy]phenyl]sulfonyl-N-hydroxy-2-methyl-1-oxo-1,4-thiazinane-3-carboxamide
CID 57157250
methyl (3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 154409043
(3S)-4-[4-[(4-fluorophenyl)methoxy]phenyl]sulfonyl-N-hydroxy-2-methylidenethiomorpholine-3-carboxamide
CID 163690108
(2R)-3-(benzenesulfonyl)-2-(4-phenylmethoxyphenyl)-1,3-thiazolidine
CID 983220
3-(4-ethylphenyl)sulfonyl-2-(4-phenylmethoxyphenyl)-1,3-thiazolidine
CID 4122599
2-[[4-[(3,5-difluorophenyl)methoxy]phenyl]sulfonylamino]-N-hydroxyacetamide
CID 72714081
4-[4-[(4-fluorophenyl)methoxy]phenyl]sulfonyl-N-hydroxy-2,6,6-trimethylmorpholine-3-carboxamide
CID 85065581

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-4-[4-[(3,5-difluorophenyl)methoxy]phenyl]sulfonyl-2-methylthiomorpholine-3-carboxylate?
The IUPAC name of methyl (2S,3S)-4-[4-[(3,5-difluorophenyl)methoxy]phenyl]sulfonyl-2-methylthiomorpholine-3-carboxylate (CID 57193232) is methyl (2S,3S)-4-[4-[(3,5-difluorophenyl)methoxy]phenyl]sulfonyl-2-methylthiomorpholine-3-carboxylate.
What is the SMILES notation for methyl (2S,3S)-4-[4-[(3,5-difluorophenyl)methoxy]phenyl]sulfonyl-2-methylthiomorpholine-3-carboxylate?
The canonical SMILES for methyl (2S,3S)-4-[4-[(3,5-difluorophenyl)methoxy]phenyl]sulfonyl-2-methylthiomorpholine-3-carboxylate is COC(=O)[C@H]1[C@H](C)SCCN1S(=O)(=O)c1ccc(OCc2cc(F)cc(F)c2)cc1.
What is the InChIKey of methyl (2S,3S)-4-[4-[(3,5-difluorophenyl)methoxy]phenyl]sulfonyl-2-methylthiomorpholine-3-carboxylate?
The InChIKey is FVUGYCPLNVVGST-ORAYPTAESA-N. The full InChI is InChI=1S/C20H21F2NO5S2/c1-13-19(20(24)27-2)23(7-8-29-13)30(25,26)18-5-3-17(4-6-18)28-12-14-9-15(21)11-16(22)10-14/h3-6,9-11,13,19H,7-8,12H2,1-2H3/t13-,19+/m0/s1.
What are the key properties of methyl (2S,3S)-4-[4-[(3,5-difluorophenyl)methoxy]phenyl]sulfonyl-2-methylthiomorpholine-3-carboxylate?
methyl (2S,3S)-4-[4-[(3,5-difluorophenyl)methoxy]phenyl]sulfonyl-2-methylthiomorpholine-3-carboxylate has a molecular weight of 457.52 g/mol, XLogP of 3.21, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-4-[4-[(3,5-difluorophenyl)methoxy]phenyl]sulfonyl-2-methylthiomorpholine-3-carboxylate is sourced from PubChem (CID 57193232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).