N-[4-[4-(methylsulfonylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]methanesulfonamide

C17H22N4O5S2 — CID 58024825

IUPACN-[4-[4-(methylsulfonylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Cc1cc(N2CCOCC2)nc(-c2ccc(NS(C)(=O)=O)cc2)n1
InChIInChI=1S/C17H22N4O5S2/c1-27(22,23)12-15-11-16(21-7-9-26-10-8-21)19-17(18-15)13-3-5-14(6-4-13)20-28(2,24)25/h3-6,11,20H,7-10,12H2,1-2H3
InChIKeyKDOUDNKSTLGXTR-UHFFFAOYSA-N
MW426.52 g/mol
LogP0.90
Rot. Bonds6

About N-[4-[4-(methylsulfonylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]methanesulfonamide

N-[4-[4-(methylsulfonylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]methanesulfonamide (PubChem CID 58024825) has the molecular formula C17H22N4O5S2 and a molecular weight of 426.52 g/mol. Its IUPAC name is N-[4-[4-(methylsulfonylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[4-(methylsulfonylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]methanesulfonamide
PubChem CID58024825
Molecular FormulaC17H22N4O5S2
Molecular Weight426.52 g/mol
Exact Mass426.10
IUPAC NameN-[4-[4-(methylsulfonylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Cc1cc(N2CCOCC2)nc(-c2ccc(NS(C)(=O)=O)cc2)n1
InChIInChI=1S/C17H22N4O5S2/c1-27(22,23)12-15-11-16(21-7-9-26-10-8-21)19-17(18-15)13-3-5-14(6-4-13)20-28(2,24)25/h3-6,11,20H,7-10,12H2,1-2H3
InChIKeyKDOUDNKSTLGXTR-UHFFFAOYSA-N
XLogP0.90
TPSA118.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(methylsulfonylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[4-(methylsulfonylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]methanesulfonamide (CID 58024825) is N-[4-[4-(methylsulfonylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[4-(methylsulfonylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[4-(methylsulfonylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]methanesulfonamide is CS(=O)(=O)Cc1cc(N2CCOCC2)nc(-c2ccc(NS(C)(=O)=O)cc2)n1.
What is the InChIKey of N-[4-[4-(methylsulfonylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]methanesulfonamide?
The InChIKey is KDOUDNKSTLGXTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O5S2/c1-27(22,23)12-15-11-16(21-7-9-26-10-8-21)19-17(18-15)13-3-5-14(6-4-13)20-28(2,24)25/h3-6,11,20H,7-10,12H2,1-2H3.
What are the key properties of N-[4-[4-(methylsulfonylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]methanesulfonamide?
N-[4-[4-(methylsulfonylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]methanesulfonamide has a molecular weight of 426.52 g/mol, XLogP of 0.90, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(methylsulfonylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 58024825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).