N-[4-[3-(hydroxymethyl)-5-oxo-4-(pyridin-4-ylmethyl)morpholin-2-yl]phenyl]methanesulfonamide

C18H21N3O5S — CID 78150499

IUPACN-[4-[3-(hydroxymethyl)-5-oxo-4-(pyridin-4-ylmethyl)morpholin-2-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(C2OCC(=O)N(Cc3ccncc3)C2CO)cc1
InChIInChI=1S/C18H21N3O5S/c1-27(24,25)20-15-4-2-14(3-5-15)18-16(11-22)21(17(23)12-26-18)10-13-6-8-19-9-7-13/h2-9,16,18,20,22H,10-12H2,1H3
InChIKeyYEKODYLLXWLQNI-UHFFFAOYSA-N
MW391.45 g/mol
LogP0.91
Rot. Bonds6

About N-[4-[3-(hydroxymethyl)-5-oxo-4-(pyridin-4-ylmethyl)morpholin-2-yl]phenyl]methanesulfonamide

N-[4-[3-(hydroxymethyl)-5-oxo-4-(pyridin-4-ylmethyl)morpholin-2-yl]phenyl]methanesulfonamide (PubChem CID 78150499) has the molecular formula C18H21N3O5S and a molecular weight of 391.45 g/mol. Its IUPAC name is N-[4-[3-(hydroxymethyl)-5-oxo-4-(pyridin-4-ylmethyl)morpholin-2-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[3-(hydroxymethyl)-5-oxo-4-(pyridin-4-ylmethyl)morpholin-2-yl]phenyl]methanesulfonamide
PubChem CID78150499
Molecular FormulaC18H21N3O5S
Molecular Weight391.45 g/mol
Exact Mass391.12
IUPAC NameN-[4-[3-(hydroxymethyl)-5-oxo-4-(pyridin-4-ylmethyl)morpholin-2-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(C2OCC(=O)N(Cc3ccncc3)C2CO)cc1
InChIInChI=1S/C18H21N3O5S/c1-27(24,25)20-15-4-2-14(3-5-15)18-16(11-22)21(17(23)12-26-18)10-13-6-8-19-9-7-13/h2-9,16,18,20,22H,10-12H2,1H3
InChIKeyYEKODYLLXWLQNI-UHFFFAOYSA-N
XLogP0.91
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(hydroxymethyl)-5-oxo-4-(pyridin-4-ylmethyl)morpholin-2-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[3-(hydroxymethyl)-5-oxo-4-(pyridin-4-ylmethyl)morpholin-2-yl]phenyl]methanesulfonamide (CID 78150499) is N-[4-[3-(hydroxymethyl)-5-oxo-4-(pyridin-4-ylmethyl)morpholin-2-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[3-(hydroxymethyl)-5-oxo-4-(pyridin-4-ylmethyl)morpholin-2-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[3-(hydroxymethyl)-5-oxo-4-(pyridin-4-ylmethyl)morpholin-2-yl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(C2OCC(=O)N(Cc3ccncc3)C2CO)cc1.
What is the InChIKey of N-[4-[3-(hydroxymethyl)-5-oxo-4-(pyridin-4-ylmethyl)morpholin-2-yl]phenyl]methanesulfonamide?
The InChIKey is YEKODYLLXWLQNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5S/c1-27(24,25)20-15-4-2-14(3-5-15)18-16(11-22)21(17(23)12-26-18)10-13-6-8-19-9-7-13/h2-9,16,18,20,22H,10-12H2,1H3.
What are the key properties of N-[4-[3-(hydroxymethyl)-5-oxo-4-(pyridin-4-ylmethyl)morpholin-2-yl]phenyl]methanesulfonamide?
N-[4-[3-(hydroxymethyl)-5-oxo-4-(pyridin-4-ylmethyl)morpholin-2-yl]phenyl]methanesulfonamide has a molecular weight of 391.45 g/mol, XLogP of 0.91, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(hydroxymethyl)-5-oxo-4-(pyridin-4-ylmethyl)morpholin-2-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 78150499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).