1-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylethyl]-3-[3-(pyridin-4-ylmethoxy)phenyl]urea

C21H28N4O5S — CID 52531734

IUPAC1-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylethyl]-3-[3-(pyridin-4-ylmethoxy)phenyl]urea
SMILESC[C@H]1CN(S(=O)(=O)CCNC(=O)Nc2cccc(OCc3ccncc3)c2)C[C@H](C)O1
InChIInChI=1S/C21H28N4O5S/c1-16-13-25(14-17(2)30-16)31(27,28)11-10-23-21(26)24-19-4-3-5-20(12-19)29-15-18-6-8-22-9-7-18/h3-9,12,16-17H,10-11,13-15H2,1-2H3,(H2,23,24,26)/t16-,17-/m0/s1
InChIKeyBYGHNYOZENQJKR-IRXDYDNUSA-N
MW448.55 g/mol
LogP2.22
Rot. Bonds8

About 1-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylethyl]-3-[3-(pyridin-4-ylmethoxy)phenyl]urea

1-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylethyl]-3-[3-(pyridin-4-ylmethoxy)phenyl]urea (PubChem CID 52531734) has the molecular formula C21H28N4O5S and a molecular weight of 448.55 g/mol. Its IUPAC name is 1-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylethyl]-3-[3-(pyridin-4-ylmethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylethyl]-3-[3-(pyridin-4-ylmethoxy)phenyl]urea
PubChem CID52531734
Molecular FormulaC21H28N4O5S
Molecular Weight448.55 g/mol
Exact Mass448.18
IUPAC Name1-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylethyl]-3-[3-(pyridin-4-ylmethoxy)phenyl]urea
SMILESC[C@H]1CN(S(=O)(=O)CCNC(=O)Nc2cccc(OCc3ccncc3)c2)C[C@H](C)O1
InChIInChI=1S/C21H28N4O5S/c1-16-13-25(14-17(2)30-16)31(27,28)11-10-23-21(26)24-19-4-3-5-20(12-19)29-15-18-6-8-22-9-7-18/h3-9,12,16-17H,10-11,13-15H2,1-2H3,(H2,23,24,26)/t16-,17-/m0/s1
InChIKeyBYGHNYOZENQJKR-IRXDYDNUSA-N
XLogP2.22
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylethyl]-3-[3-(pyridin-4-ylmethoxy)phenyl]urea with MolForge

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Related Compounds

1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-[3-[(3-fluorophenyl)methoxy]phenyl]urea
CID 55834035
1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-(3,5-dimethylphenyl)urea
CID 55696542
1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-(2-phenoxyphenyl)urea
CID 47032415
1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]urea
CID 56518953
1-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylethyl]-3-[6-(4-methylphenoxy)-3-pyridinyl]urea
CID 52517058
(2R,6R)-2,6-dimethyl-N-[3-(pyridin-3-ylmethoxy)phenyl]morpholine-4-carboxamide
CID 94148495
1-(furan-3-ylmethyl)-3-[3-(pyridin-4-ylmethoxy)phenyl]urea
CID 47041297
N-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylethyl]-3-(phenoxymethyl)furan-2-carboxamide
CID 51941786
1-[(2S)-2-methyl-2-morpholin-4-ylbutyl]-3-[3-(pyridin-4-ylmethoxy)phenyl]urea
CID 52522393
1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]urea
CID 47041605
N-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-5-[(2-methoxyphenoxy)methyl]furan-2-carboxamide
CID 55763452
1-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-3-(3-ethylphenyl)urea
CID 51944777

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylethyl]-3-[3-(pyridin-4-ylmethoxy)phenyl]urea?
The IUPAC name of 1-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylethyl]-3-[3-(pyridin-4-ylmethoxy)phenyl]urea (CID 52531734) is 1-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylethyl]-3-[3-(pyridin-4-ylmethoxy)phenyl]urea.
What is the SMILES notation for 1-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylethyl]-3-[3-(pyridin-4-ylmethoxy)phenyl]urea?
The canonical SMILES for 1-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylethyl]-3-[3-(pyridin-4-ylmethoxy)phenyl]urea is C[C@H]1CN(S(=O)(=O)CCNC(=O)Nc2cccc(OCc3ccncc3)c2)C[C@H](C)O1.
What is the InChIKey of 1-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylethyl]-3-[3-(pyridin-4-ylmethoxy)phenyl]urea?
The InChIKey is BYGHNYOZENQJKR-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H28N4O5S/c1-16-13-25(14-17(2)30-16)31(27,28)11-10-23-21(26)24-19-4-3-5-20(12-19)29-15-18-6-8-22-9-7-18/h3-9,12,16-17H,10-11,13-15H2,1-2H3,(H2,23,24,26)/t16-,17-/m0/s1.
What are the key properties of 1-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylethyl]-3-[3-(pyridin-4-ylmethoxy)phenyl]urea?
1-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylethyl]-3-[3-(pyridin-4-ylmethoxy)phenyl]urea has a molecular weight of 448.55 g/mol, XLogP of 2.22, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylethyl]-3-[3-(pyridin-4-ylmethoxy)phenyl]urea is sourced from PubChem (CID 52531734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).