1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea

C19H24N4O4S — CID 66610365

IUPAC1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
SMILESC[C@@H]1CN(S(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)C[C@H](C)O1
InChIInChI=1S/C19H24N4O4S/c1-14-12-23(13-15(2)27-14)28(25,26)18-7-5-17(6-8-18)22-19(24)21-11-16-4-3-9-20-10-16/h3-10,14-15H,11-13H2,1-2H3,(H2,21,22,24)/t14-,15+
InChIKeyZZZBYLFRFPPGEA-GASCZTMLSA-N
MW404.49 g/mol
LogP2.20
Rot. Bonds5

About 1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea

1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea (PubChem CID 66610365) has the molecular formula C19H24N4O4S and a molecular weight of 404.49 g/mol. Its IUPAC name is 1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
PubChem CID66610365
Molecular FormulaC19H24N4O4S
Molecular Weight404.49 g/mol
Exact Mass404.15
IUPAC Name1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
SMILESC[C@@H]1CN(S(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)C[C@H](C)O1
InChIInChI=1S/C19H24N4O4S/c1-14-12-23(13-15(2)27-14)28(25,26)18-7-5-17(6-8-18)22-19(24)21-11-16-4-3-9-20-10-16/h3-10,14-15H,11-13H2,1-2H3,(H2,21,22,24)/t14-,15+
InChIKeyZZZBYLFRFPPGEA-GASCZTMLSA-N
XLogP2.20
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(Piperidin-1-Ylsulfonyl)phenyl]-3-(Pyridin-3-Ylmethyl)thiourea
CID 2803102
1-(4-((8-Oxa-3-azabicyclo[3.2.1]octan-3-yl)sulfonyl)phenyl)-3-(pyridin-4-ylmethyl)urea
CID 135222620
1-[6-[Cyclohexyl(2-morpholin-4-ylethoxy)sulfamoyl]hexyl]-3-(pyridin-3-ylmethyl)urea
CID 46183166
1-[7-[Cyclohexyl(2-morpholin-4-ylethoxy)sulfamoyl]heptyl]-3-(pyridin-3-ylmethyl)urea
CID 46185873
1-[6-[Cyclopentyl(2-morpholin-4-ylethoxy)sulfamoyl]hexyl]-3-(pyridin-3-ylmethyl)urea
CID 46186393
N-(4-{[2-(pyridin-3-yl)piperidin-1-yl]sulfonyl}phenyl)acetamide
CID 659759
4-Amino-N-[(1S)-5-({[benzyl(pyridin-3-ylmethyl)amino]carbonyl}amino)-1-(hydroxymethyl)pentyl]-N-isobutylbenzenesulfonamide
CID 513761
4-Amino-N-[(1S)-5-({[benzyl(pyridin-4-ylmethyl)amino]carbonyl}amino)-1-(hydroxymethyl)pentyl]-N-isobutylbenzenesulfonamide
CID 513763
1-[6-[Cyclohexylmethyl(2-morpholin-4-ylethyl)sulfamoyl]hexyl]-3-pyridin-4-ylurea
CID 76324594
1-[6-[Cyclohexylmethyl(2-morpholin-4-ylethyl)sulfamoyl]hexyl]-3-(pyridin-3-ylmethyl)urea
CID 76324595
N-(4-{[(3-pyridinylmethyl)amino]sulfonyl}phenyl)acetamide
CID 538491
1-[5-[Cyclohexyl(2-morpholin-4-ylethoxy)sulfamoyl]pentyl]-3-(pyridin-3-ylmethyl)urea
CID 46185872

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea (CID 66610365) is 1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea is C[C@@H]1CN(S(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)C[C@H](C)O1.
What is the InChIKey of 1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
The InChIKey is ZZZBYLFRFPPGEA-GASCZTMLSA-N. The full InChI is InChI=1S/C19H24N4O4S/c1-14-12-23(13-15(2)27-14)28(25,26)18-7-5-17(6-8-18)22-19(24)21-11-16-4-3-9-20-10-16/h3-10,14-15H,11-13H2,1-2H3,(H2,21,22,24)/t14-,15+.
What are the key properties of 1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea has a molecular weight of 404.49 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 66610365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).