1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(6-phenylpyrimidin-4-yl)methyl]methanesulfonamide

C20H19N3O4S — CID 122262236

IUPAC1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(6-phenylpyrimidin-4-yl)methyl]methanesulfonamide
SMILESO=S(=O)(CC1COc2ccccc2O1)NCc1cc(-c2ccccc2)ncn1
InChIInChI=1S/C20H19N3O4S/c24-28(25,13-17-12-26-19-8-4-5-9-20(19)27-17)23-11-16-10-18(22-14-21-16)15-6-2-1-3-7-15/h1-10,14,17,23H,11-13H2
InChIKeyOGTUMWSMGJYWRH-UHFFFAOYSA-N
MW397.46 g/mol
LogP2.40
Rot. Bonds6

About 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(6-phenylpyrimidin-4-yl)methyl]methanesulfonamide

1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(6-phenylpyrimidin-4-yl)methyl]methanesulfonamide (PubChem CID 122262236) has the molecular formula C20H19N3O4S and a molecular weight of 397.46 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(6-phenylpyrimidin-4-yl)methyl]methanesulfonamide.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(6-phenylpyrimidin-4-yl)methyl]methanesulfonamide
PubChem CID122262236
Molecular FormulaC20H19N3O4S
Molecular Weight397.46 g/mol
Exact Mass397.11
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(6-phenylpyrimidin-4-yl)methyl]methanesulfonamide
SMILESO=S(=O)(CC1COc2ccccc2O1)NCc1cc(-c2ccccc2)ncn1
InChIInChI=1S/C20H19N3O4S/c24-28(25,13-17-12-26-19-8-4-5-9-20(19)27-17)23-11-16-10-18(22-14-21-16)15-6-2-1-3-7-15/h1-10,14,17,23H,11-13H2
InChIKeyOGTUMWSMGJYWRH-UHFFFAOYSA-N
XLogP2.40
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(6-phenylpyrimidin-4-yl)methyl]methanesulfonamide?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(6-phenylpyrimidin-4-yl)methyl]methanesulfonamide (CID 122262236) is 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(6-phenylpyrimidin-4-yl)methyl]methanesulfonamide.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(6-phenylpyrimidin-4-yl)methyl]methanesulfonamide?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(6-phenylpyrimidin-4-yl)methyl]methanesulfonamide is O=S(=O)(CC1COc2ccccc2O1)NCc1cc(-c2ccccc2)ncn1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(6-phenylpyrimidin-4-yl)methyl]methanesulfonamide?
The InChIKey is OGTUMWSMGJYWRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4S/c24-28(25,13-17-12-26-19-8-4-5-9-20(19)27-17)23-11-16-10-18(22-14-21-16)15-6-2-1-3-7-15/h1-10,14,17,23H,11-13H2.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(6-phenylpyrimidin-4-yl)methyl]methanesulfonamide?
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(6-phenylpyrimidin-4-yl)methyl]methanesulfonamide has a molecular weight of 397.46 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(6-phenylpyrimidin-4-yl)methyl]methanesulfonamide is sourced from PubChem (CID 122262236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).