(3S)-4-[4-[(4-fluorophenyl)methoxy]phenyl]sulfonyl-N-hydroxy-2-methylidenethiomorpholine-3-carboxamide

C19H19FN2O5S2 — CID 163690108

IUPAC(3S)-4-[4-[(4-fluorophenyl)methoxy]phenyl]sulfonyl-N-hydroxy-2-methylidenethiomorpholine-3-carboxamide
SMILESC=C1SCCN(S(=O)(=O)c2ccc(OCc3ccc(F)cc3)cc2)[C@H]1C(=O)NO
InChIInChI=1S/C19H19FN2O5S2/c1-13-18(19(23)21-24)22(10-11-28-13)29(25,26)17-8-6-16(7-9-17)27-12-14-2-4-15(20)5-3-14/h2-9,18,24H,1,10-12H2,(H,21,23)/t18-/m1/s1
InChIKeyJSGFJYPVIWIMOA-GOSISDBHSA-N
MW438.50 g/mol
LogP2.53
Rot. Bonds6

About (3S)-4-[4-[(4-fluorophenyl)methoxy]phenyl]sulfonyl-N-hydroxy-2-methylidenethiomorpholine-3-carboxamide

(3S)-4-[4-[(4-fluorophenyl)methoxy]phenyl]sulfonyl-N-hydroxy-2-methylidenethiomorpholine-3-carboxamide (PubChem CID 163690108) has the molecular formula C19H19FN2O5S2 and a molecular weight of 438.50 g/mol. Its IUPAC name is (3S)-4-[4-[(4-fluorophenyl)methoxy]phenyl]sulfonyl-N-hydroxy-2-methylidenethiomorpholine-3-carboxamide.

Molecular Properties

Compound Name(3S)-4-[4-[(4-fluorophenyl)methoxy]phenyl]sulfonyl-N-hydroxy-2-methylidenethiomorpholine-3-carboxamide
PubChem CID163690108
Molecular FormulaC19H19FN2O5S2
Molecular Weight438.50 g/mol
Exact Mass438.07
IUPAC Name(3S)-4-[4-[(4-fluorophenyl)methoxy]phenyl]sulfonyl-N-hydroxy-2-methylidenethiomorpholine-3-carboxamide
SMILESC=C1SCCN(S(=O)(=O)c2ccc(OCc3ccc(F)cc3)cc2)[C@H]1C(=O)NO
InChIInChI=1S/C19H19FN2O5S2/c1-13-18(19(23)21-24)22(10-11-28-13)29(25,26)17-8-6-16(7-9-17)27-12-14-2-4-15(20)5-3-14/h2-9,18,24H,1,10-12H2,(H,21,23)/t18-/m1/s1
InChIKeyJSGFJYPVIWIMOA-GOSISDBHSA-N
XLogP2.53
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.50
LogP ≤ 52.53
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

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
[(2R,4R)-1-[4-[(4-fluorophenyl)methoxy]phenyl]sulfonyl-4-hydroxypiperidin-2-yl] N-hydroxycarbamate
CID 87888440
(2S,3S)-4-[4-[(3,5-difluorophenyl)methoxy]phenyl]sulfonyl-N-hydroxy-2-methylthiomorpholine-3-carboxamide
CID 57038179
(2R,4S)-4-(butylaminomethyl)-1-[4-[(4-fluorophenyl)methoxy]phenyl]sulfonyl-N,4-dihydroxypiperidine-2-carboxamide
CID 57027278
N,5-dihydroxy-1-[4-[(4-methoxyphenyl)methoxy]phenyl]sulfonylpiperidine-2-carboxamide
CID 20712390
2-benzyl-N-hydroxy-5-[4-[(4-methylphenyl)methoxy]phenyl]sulfonyl-3-oxo-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-4-carboxamide
CID 10370271
2-cyclopentyl-5-[4-[(2,4-difluorophenyl)methoxy]phenyl]sulfonyl-N-hydroxy-3-oxo-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-4-carboxamide
CID 139996629
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
(2R,4S)-1-[4-(4-fluorophenoxy)phenyl]sulfonyl-N-hydroxy-4-pyrrolidin-1-ylpyrrolidine-2-carboxamide
CID 10789671
1-[4-[(5-fluoro-2-methylphenyl)methoxy]phenyl]sulfonyl-N,5-dihydroxypiperidine-2-carboxamide
CID 20712345

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[4-[(4-fluorophenyl)methoxy]phenyl]sulfonyl-N-hydroxy-2-methylidenethiomorpholine-3-carboxamide?
The IUPAC name of (3S)-4-[4-[(4-fluorophenyl)methoxy]phenyl]sulfonyl-N-hydroxy-2-methylidenethiomorpholine-3-carboxamide (CID 163690108) is (3S)-4-[4-[(4-fluorophenyl)methoxy]phenyl]sulfonyl-N-hydroxy-2-methylidenethiomorpholine-3-carboxamide.
What is the SMILES notation for (3S)-4-[4-[(4-fluorophenyl)methoxy]phenyl]sulfonyl-N-hydroxy-2-methylidenethiomorpholine-3-carboxamide?
The canonical SMILES for (3S)-4-[4-[(4-fluorophenyl)methoxy]phenyl]sulfonyl-N-hydroxy-2-methylidenethiomorpholine-3-carboxamide is C=C1SCCN(S(=O)(=O)c2ccc(OCc3ccc(F)cc3)cc2)[C@H]1C(=O)NO.
What is the InChIKey of (3S)-4-[4-[(4-fluorophenyl)methoxy]phenyl]sulfonyl-N-hydroxy-2-methylidenethiomorpholine-3-carboxamide?
The InChIKey is JSGFJYPVIWIMOA-GOSISDBHSA-N. The full InChI is InChI=1S/C19H19FN2O5S2/c1-13-18(19(23)21-24)22(10-11-28-13)29(25,26)17-8-6-16(7-9-17)27-12-14-2-4-15(20)5-3-14/h2-9,18,24H,1,10-12H2,(H,21,23)/t18-/m1/s1.
What are the key properties of (3S)-4-[4-[(4-fluorophenyl)methoxy]phenyl]sulfonyl-N-hydroxy-2-methylidenethiomorpholine-3-carboxamide?
(3S)-4-[4-[(4-fluorophenyl)methoxy]phenyl]sulfonyl-N-hydroxy-2-methylidenethiomorpholine-3-carboxamide has a molecular weight of 438.50 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[4-[(4-fluorophenyl)methoxy]phenyl]sulfonyl-N-hydroxy-2-methylidenethiomorpholine-3-carboxamide is sourced from PubChem (CID 163690108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).