[(2S,3R,6S)-2,6-dimethyl-4-[4-[(2-methylphenyl)methoxy]phenyl]sulfonylmorpholin-3-yl] N-hydroxycarbamate

C21H26N2O7S — CID 87961795

IUPAC[(2S,3R,6S)-2,6-dimethyl-4-[4-[(2-methylphenyl)methoxy]phenyl]sulfonylmorpholin-3-yl] N-hydroxycarbamate
SMILESCc1ccccc1COc1ccc(S(=O)(=O)N2C[C@H](C)O[C@@H](C)[C@H]2OC(=O)NO)cc1
InChIInChI=1S/C21H26N2O7S/c1-14-6-4-5-7-17(14)13-28-18-8-10-19(11-9-18)31(26,27)23-12-15(2)29-16(3)20(23)30-21(24)22-25/h4-11,15-16,20,25H,12-13H2,1-3H3,(H,22,24)/t15-,16-,20+/m0/s1
InChIKeyUEQWPEGMLSFDHW-TWOQFEAHSA-N
MW450.51 g/mol
LogP2.81
Rot. Bonds6

About [(2S,3R,6S)-2,6-dimethyl-4-[4-[(2-methylphenyl)methoxy]phenyl]sulfonylmorpholin-3-yl] N-hydroxycarbamate

[(2S,3R,6S)-2,6-dimethyl-4-[4-[(2-methylphenyl)methoxy]phenyl]sulfonylmorpholin-3-yl] N-hydroxycarbamate (PubChem CID 87961795) has the molecular formula C21H26N2O7S and a molecular weight of 450.51 g/mol. Its IUPAC name is [(2S,3R,6S)-2,6-dimethyl-4-[4-[(2-methylphenyl)methoxy]phenyl]sulfonylmorpholin-3-yl] N-hydroxycarbamate.

Molecular Properties

Compound Name[(2S,3R,6S)-2,6-dimethyl-4-[4-[(2-methylphenyl)methoxy]phenyl]sulfonylmorpholin-3-yl] N-hydroxycarbamate
PubChem CID87961795
Molecular FormulaC21H26N2O7S
Molecular Weight450.51 g/mol
Exact Mass450.15
IUPAC Name[(2S,3R,6S)-2,6-dimethyl-4-[4-[(2-methylphenyl)methoxy]phenyl]sulfonylmorpholin-3-yl] N-hydroxycarbamate
SMILESCc1ccccc1COc1ccc(S(=O)(=O)N2C[C@H](C)O[C@@H](C)[C@H]2OC(=O)NO)cc1
InChIInChI=1S/C21H26N2O7S/c1-14-6-4-5-7-17(14)13-28-18-8-10-19(11-9-18)31(26,27)23-12-15(2)29-16(3)20(23)30-21(24)22-25/h4-11,15-16,20,25H,12-13H2,1-3H3,(H,22,24)/t15-,16-,20+/m0/s1
InChIKeyUEQWPEGMLSFDHW-TWOQFEAHSA-N
XLogP2.81
TPSA114.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2S,3R,6S)-2,6-dimethyl-4-[4-[(2-methylphenyl)methoxy]phenyl]sulfonylmorpholin-3-yl] N-hydroxycarbamate with MolForge

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Related Compounds

N-hydroxy-4-methyl-1-[4-[(2-methylphenyl)methoxy]phenyl]sulfonylpiperazine-2-carboxamide
CID 54555315
[(3R,6S)-2,2,6-trimethyl-4-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]sulfonylmorpholin-3-yl] N-hydroxycarbamate
CID 87963227
(3R,6S)-N-hydroxy-2,2,6-trimethyl-4-[4-[(2-methyl-3-pyridinyl)methoxy]phenyl]sulfonylmorpholine-3-carboxamide
CID 57264071
N-hydroxy-2,2,6-trimethyl-4-[4-[(2-methyl-3-pyridinyl)methoxy]phenyl]sulfonylmorpholine-3-carboxamide
CID 76501215
1-[4-[(2-ethylphenyl)methoxy]phenyl]sulfonyl-N,5-dihydroxypiperidine-2-carboxamide
CID 20712324
4-[(2-methylphenyl)methoxy]benzenesulfonamide
CID 43164522
methyl (2S,3R,6S)-2,6-dimethyl-4-(4-pent-2-ynoxyphenyl)sulfonylmorpholine-3-carboxylate
CID 12016687
1-[4-[(5-fluoro-2-methylphenyl)methoxy]phenyl]sulfonyl-N,5-dihydroxypiperidine-2-carboxamide
CID 20712345
N,3-dihydroxy-4-[4-[(2-methylphenyl)methoxy]phenyl]sulfonyloxane-3-carboxamide
CID 21354858
1-[4-[(4-fluoro-2-methylphenyl)methoxy]phenyl]sulfonyl-N,5-dihydroxy-3,3-dimethylpiperidine-2-carboxamide
CID 22182512
1-[4-[(4-fluoro-2-methylphenyl)methoxy]phenyl]sulfonyl-5-hydroxypiperidine-2-carboxylic acid
CID 18333821
N-[4-[(2-methylphenyl)methoxy]phenyl]acetamide
CID 7642527

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,6S)-2,6-dimethyl-4-[4-[(2-methylphenyl)methoxy]phenyl]sulfonylmorpholin-3-yl] N-hydroxycarbamate?
The IUPAC name of [(2S,3R,6S)-2,6-dimethyl-4-[4-[(2-methylphenyl)methoxy]phenyl]sulfonylmorpholin-3-yl] N-hydroxycarbamate (CID 87961795) is [(2S,3R,6S)-2,6-dimethyl-4-[4-[(2-methylphenyl)methoxy]phenyl]sulfonylmorpholin-3-yl] N-hydroxycarbamate.
What is the SMILES notation for [(2S,3R,6S)-2,6-dimethyl-4-[4-[(2-methylphenyl)methoxy]phenyl]sulfonylmorpholin-3-yl] N-hydroxycarbamate?
The canonical SMILES for [(2S,3R,6S)-2,6-dimethyl-4-[4-[(2-methylphenyl)methoxy]phenyl]sulfonylmorpholin-3-yl] N-hydroxycarbamate is Cc1ccccc1COc1ccc(S(=O)(=O)N2C[C@H](C)O[C@@H](C)[C@H]2OC(=O)NO)cc1.
What is the InChIKey of [(2S,3R,6S)-2,6-dimethyl-4-[4-[(2-methylphenyl)methoxy]phenyl]sulfonylmorpholin-3-yl] N-hydroxycarbamate?
The InChIKey is UEQWPEGMLSFDHW-TWOQFEAHSA-N. The full InChI is InChI=1S/C21H26N2O7S/c1-14-6-4-5-7-17(14)13-28-18-8-10-19(11-9-18)31(26,27)23-12-15(2)29-16(3)20(23)30-21(24)22-25/h4-11,15-16,20,25H,12-13H2,1-3H3,(H,22,24)/t15-,16-,20+/m0/s1.
What are the key properties of [(2S,3R,6S)-2,6-dimethyl-4-[4-[(2-methylphenyl)methoxy]phenyl]sulfonylmorpholin-3-yl] N-hydroxycarbamate?
[(2S,3R,6S)-2,6-dimethyl-4-[4-[(2-methylphenyl)methoxy]phenyl]sulfonylmorpholin-3-yl] N-hydroxycarbamate has a molecular weight of 450.51 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,6S)-2,6-dimethyl-4-[4-[(2-methylphenyl)methoxy]phenyl]sulfonylmorpholin-3-yl] N-hydroxycarbamate is sourced from PubChem (CID 87961795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).