1-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylethyl]-3-[6-(4-methylphenoxy)-3-pyridinyl]urea

C21H28N4O5S — CID 52517058

IUPAC1-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylethyl]-3-[6-(4-methylphenoxy)-3-pyridinyl]urea
SMILESCc1ccc(Oc2ccc(NC(=O)NCCS(=O)(=O)N3C[C@@H](C)O[C@@H](C)C3)cn2)cc1
InChIInChI=1S/C21H28N4O5S/c1-15-4-7-19(8-5-15)30-20-9-6-18(12-23-20)24-21(26)22-10-11-31(27,28)25-13-16(2)29-17(3)14-25/h4-9,12,16-17H,10-11,13-14H2,1-3H3,(H2,22,24,26)/t16-,17+
InChIKeyHXZLCOWYIKSGCB-CALCHBBNSA-N
MW448.55 g/mol
LogP2.74
Rot. Bonds7

About 1-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylethyl]-3-[6-(4-methylphenoxy)-3-pyridinyl]urea

1-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylethyl]-3-[6-(4-methylphenoxy)-3-pyridinyl]urea (PubChem CID 52517058) has the molecular formula C21H28N4O5S and a molecular weight of 448.55 g/mol. Its IUPAC name is 1-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylethyl]-3-[6-(4-methylphenoxy)-3-pyridinyl]urea.

Molecular Properties

Compound Name1-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylethyl]-3-[6-(4-methylphenoxy)-3-pyridinyl]urea
PubChem CID52517058
Molecular FormulaC21H28N4O5S
Molecular Weight448.55 g/mol
Exact Mass448.18
IUPAC Name1-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylethyl]-3-[6-(4-methylphenoxy)-3-pyridinyl]urea
SMILESCc1ccc(Oc2ccc(NC(=O)NCCS(=O)(=O)N3C[C@@H](C)O[C@@H](C)C3)cn2)cc1
InChIInChI=1S/C21H28N4O5S/c1-15-4-7-19(8-5-15)30-20-9-6-18(12-23-20)24-21(26)22-10-11-31(27,28)25-13-16(2)29-17(3)14-25/h4-9,12,16-17H,10-11,13-14H2,1-3H3,(H2,22,24,26)/t16-,17+
InChIKeyHXZLCOWYIKSGCB-CALCHBBNSA-N
XLogP2.74
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylethyl]-3-[6-(4-methylphenoxy)-3-pyridinyl]urea with MolForge

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Related Compounds

1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-(3,5-dimethylphenyl)urea
CID 55696542
1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]urea
CID 47041605
1-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-3-(6-methoxy-3-pyridinyl)urea
CID 94162627
1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-(2-phenoxyphenyl)urea
CID 47032415
1-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylethyl]-3-[3-(pyridin-4-ylmethoxy)phenyl]urea
CID 52531734
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-(4-methylphenyl)urea
CID 51334002
1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-[3-[(3-fluorophenyl)methoxy]phenyl]urea
CID 55834035
1-(4-methoxyphenyl)-3-[6-(4-methylphenoxy)-3-pyridinyl]urea
CID 42691260
1-[(2-methyloxan-4-yl)methyl]-3-[4-[(5-methyl-2-pyridinyl)oxy]phenyl]urea
CID 75440822
1-[[(2S,4R)-2-methyloxan-4-yl]methyl]-3-[4-[(5-methyl-2-pyridinyl)oxy]phenyl]urea
CID 97255743
1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-[4-[(2-oxo-1,3-oxazolidin-3-yl)methyl]phenyl]urea
CID 47051060
1-[(2S)-1-hydroxypropan-2-yl]-3-[6-(4-methylphenoxy)-3-pyridinyl]urea
CID 94734823

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylethyl]-3-[6-(4-methylphenoxy)-3-pyridinyl]urea?
The IUPAC name of 1-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylethyl]-3-[6-(4-methylphenoxy)-3-pyridinyl]urea (CID 52517058) is 1-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylethyl]-3-[6-(4-methylphenoxy)-3-pyridinyl]urea.
What is the SMILES notation for 1-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylethyl]-3-[6-(4-methylphenoxy)-3-pyridinyl]urea?
The canonical SMILES for 1-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylethyl]-3-[6-(4-methylphenoxy)-3-pyridinyl]urea is Cc1ccc(Oc2ccc(NC(=O)NCCS(=O)(=O)N3C[C@@H](C)O[C@@H](C)C3)cn2)cc1.
What is the InChIKey of 1-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylethyl]-3-[6-(4-methylphenoxy)-3-pyridinyl]urea?
The InChIKey is HXZLCOWYIKSGCB-CALCHBBNSA-N. The full InChI is InChI=1S/C21H28N4O5S/c1-15-4-7-19(8-5-15)30-20-9-6-18(12-23-20)24-21(26)22-10-11-31(27,28)25-13-16(2)29-17(3)14-25/h4-9,12,16-17H,10-11,13-14H2,1-3H3,(H2,22,24,26)/t16-,17+.
What are the key properties of 1-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylethyl]-3-[6-(4-methylphenoxy)-3-pyridinyl]urea?
1-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylethyl]-3-[6-(4-methylphenoxy)-3-pyridinyl]urea has a molecular weight of 448.55 g/mol, XLogP of 2.74, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylethyl]-3-[6-(4-methylphenoxy)-3-pyridinyl]urea is sourced from PubChem (CID 52517058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).