(2S,3S)-4-[4-[(3,5-difluorophenyl)methoxy]phenyl]sulfonyl-N-hydroxy-2-methylthiomorpholine-3-carboxamide

C19H20F2N2O5S2 — CID 57038179

IUPAC(2S,3S)-4-[4-[(3,5-difluorophenyl)methoxy]phenyl]sulfonyl-N-hydroxy-2-methylthiomorpholine-3-carboxamide
SMILESC[C@@H]1SCCN(S(=O)(=O)c2ccc(OCc3cc(F)cc(F)c3)cc2)[C@H]1C(=O)NO
InChIInChI=1S/C19H20F2N2O5S2/c1-12-18(19(24)22-25)23(6-7-29-12)30(26,27)17-4-2-16(3-5-17)28-11-13-8-14(20)10-15(21)9-13/h2-5,8-10,12,18,25H,6-7,11H2,1H3,(H,22,24)/t12-,18+/m0/s1
InChIKeyHMXFCAFEDURCCG-KPZWWZAWSA-N
MW458.51 g/mol
LogP2.54
Rot. Bonds6

About (2S,3S)-4-[4-[(3,5-difluorophenyl)methoxy]phenyl]sulfonyl-N-hydroxy-2-methylthiomorpholine-3-carboxamide

(2S,3S)-4-[4-[(3,5-difluorophenyl)methoxy]phenyl]sulfonyl-N-hydroxy-2-methylthiomorpholine-3-carboxamide (PubChem CID 57038179) has the molecular formula C19H20F2N2O5S2 and a molecular weight of 458.51 g/mol. Its IUPAC name is (2S,3S)-4-[4-[(3,5-difluorophenyl)methoxy]phenyl]sulfonyl-N-hydroxy-2-methylthiomorpholine-3-carboxamide.

Molecular Properties

Compound Name(2S,3S)-4-[4-[(3,5-difluorophenyl)methoxy]phenyl]sulfonyl-N-hydroxy-2-methylthiomorpholine-3-carboxamide
PubChem CID57038179
Molecular FormulaC19H20F2N2O5S2
Molecular Weight458.51 g/mol
Exact Mass458.08
IUPAC Name(2S,3S)-4-[4-[(3,5-difluorophenyl)methoxy]phenyl]sulfonyl-N-hydroxy-2-methylthiomorpholine-3-carboxamide
SMILESC[C@@H]1SCCN(S(=O)(=O)c2ccc(OCc3cc(F)cc(F)c3)cc2)[C@H]1C(=O)NO
InChIInChI=1S/C19H20F2N2O5S2/c1-12-18(19(24)22-25)23(6-7-29-12)30(26,27)17-4-2-16(3-5-17)28-11-13-8-14(20)10-15(21)9-13/h2-5,8-10,12,18,25H,6-7,11H2,1H3,(H,22,24)/t12-,18+/m0/s1
InChIKeyHMXFCAFEDURCCG-KPZWWZAWSA-N
XLogP2.54
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (2S,3S)-4-[4-[(3,5-difluorophenyl)methoxy]phenyl]sulfonyl-2-methylthiomorpholine-3-carboxylate
CID 57193232
4-[4-[(3-fluorophenyl)methoxy]phenyl]sulfonyl-N-hydroxy-2-methyl-1,1-dioxo-1,4-thiazinane-3-carboxamide
CID 87966014
4-[4-[(4-fluorophenyl)methoxy]phenyl]sulfonyl-N-hydroxy-2-methyl-1-oxo-1,4-thiazinane-3-carboxamide
CID 57157250
4-[4-[(4-fluorophenyl)methoxy]phenyl]sulfonyl-N-hydroxy-2,6,6-trimethylmorpholine-3-carboxamide
CID 85065581
methyl (2R,3R)-1-[4-[(3,5-difluorophenyl)methoxy]phenyl]sulfonyl-3-methylaziridine-2-carboxylate
CID 86589674
(3S)-4-[4-[(4-fluorophenyl)methoxy]phenyl]sulfonyl-N-hydroxy-2-methylidenethiomorpholine-3-carboxamide
CID 163690108
N-[4-[[(2S)-2-(4-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]sulfonyl]phenyl]acetamide
CID 1026068
2-[[4-[(3,5-difluorophenyl)methoxy]phenyl]sulfonylamino]-N-hydroxyacetamide
CID 72714081
1-[4-[(5-fluoro-2-methylphenyl)methoxy]phenyl]sulfonyl-N,5-dihydroxypiperidine-2-carboxamide
CID 20712345
[(2R,4R)-1-[4-[(4-fluorophenyl)methoxy]phenyl]sulfonyl-4-hydroxypiperidin-2-yl] N-hydroxycarbamate
CID 87888440
N,5-dihydroxy-1-[4-[(4-methoxyphenyl)methoxy]phenyl]sulfonylpiperidine-2-carboxamide
CID 20712390
(2R,3S)-1-[4-[(4-fluoro-2-methylphenyl)methoxy]phenyl]sulfonyl-N,3-dihydroxy-3-methylpiperidine-2-carboxamide
CID 10182521

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-4-[4-[(3,5-difluorophenyl)methoxy]phenyl]sulfonyl-N-hydroxy-2-methylthiomorpholine-3-carboxamide?
The IUPAC name of (2S,3S)-4-[4-[(3,5-difluorophenyl)methoxy]phenyl]sulfonyl-N-hydroxy-2-methylthiomorpholine-3-carboxamide (CID 57038179) is (2S,3S)-4-[4-[(3,5-difluorophenyl)methoxy]phenyl]sulfonyl-N-hydroxy-2-methylthiomorpholine-3-carboxamide.
What is the SMILES notation for (2S,3S)-4-[4-[(3,5-difluorophenyl)methoxy]phenyl]sulfonyl-N-hydroxy-2-methylthiomorpholine-3-carboxamide?
The canonical SMILES for (2S,3S)-4-[4-[(3,5-difluorophenyl)methoxy]phenyl]sulfonyl-N-hydroxy-2-methylthiomorpholine-3-carboxamide is C[C@@H]1SCCN(S(=O)(=O)c2ccc(OCc3cc(F)cc(F)c3)cc2)[C@H]1C(=O)NO.
What is the InChIKey of (2S,3S)-4-[4-[(3,5-difluorophenyl)methoxy]phenyl]sulfonyl-N-hydroxy-2-methylthiomorpholine-3-carboxamide?
The InChIKey is HMXFCAFEDURCCG-KPZWWZAWSA-N. The full InChI is InChI=1S/C19H20F2N2O5S2/c1-12-18(19(24)22-25)23(6-7-29-12)30(26,27)17-4-2-16(3-5-17)28-11-13-8-14(20)10-15(21)9-13/h2-5,8-10,12,18,25H,6-7,11H2,1H3,(H,22,24)/t12-,18+/m0/s1.
What are the key properties of (2S,3S)-4-[4-[(3,5-difluorophenyl)methoxy]phenyl]sulfonyl-N-hydroxy-2-methylthiomorpholine-3-carboxamide?
(2S,3S)-4-[4-[(3,5-difluorophenyl)methoxy]phenyl]sulfonyl-N-hydroxy-2-methylthiomorpholine-3-carboxamide has a molecular weight of 458.51 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-4-[4-[(3,5-difluorophenyl)methoxy]phenyl]sulfonyl-N-hydroxy-2-methylthiomorpholine-3-carboxamide is sourced from PubChem (CID 57038179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).