5-[4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidine-2-carbonitrile

C20H16N4O3S — CID 67172734

IUPAC5-[4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidine-2-carbonitrile
SMILESCc1ccc(S(=O)(=O)N2CCOc3ccc(-c4cnc(C#N)nc4)cc32)cc1
InChIInChI=1S/C20H16N4O3S/c1-14-2-5-17(6-3-14)28(25,26)24-8-9-27-19-7-4-15(10-18(19)24)16-12-22-20(11-21)23-13-16/h2-7,10,12-13H,8-9H2,1H3
InChIKeyHJSKFNJUXWQFDM-UHFFFAOYSA-N
MW392.44 g/mol
LogP2.91
Rot. Bonds3

About 5-[4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidine-2-carbonitrile

5-[4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidine-2-carbonitrile (PubChem CID 67172734) has the molecular formula C20H16N4O3S and a molecular weight of 392.44 g/mol. Its IUPAC name is 5-[4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name5-[4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidine-2-carbonitrile
PubChem CID67172734
Molecular FormulaC20H16N4O3S
Molecular Weight392.44 g/mol
Exact Mass392.09
IUPAC Name5-[4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidine-2-carbonitrile
SMILESCc1ccc(S(=O)(=O)N2CCOc3ccc(-c4cnc(C#N)nc4)cc32)cc1
InChIInChI=1S/C20H16N4O3S/c1-14-2-5-17(6-3-14)28(25,26)24-8-9-27-19-7-4-15(10-18(19)24)16-12-22-20(11-21)23-13-16/h2-7,10,12-13H,8-9H2,1H3
InChIKeyHJSKFNJUXWQFDM-UHFFFAOYSA-N
XLogP2.91
TPSA96.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidine-2-carbonitrile?
The IUPAC name of 5-[4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidine-2-carbonitrile (CID 67172734) is 5-[4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidine-2-carbonitrile.
What is the SMILES notation for 5-[4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidine-2-carbonitrile?
The canonical SMILES for 5-[4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidine-2-carbonitrile is Cc1ccc(S(=O)(=O)N2CCOc3ccc(-c4cnc(C#N)nc4)cc32)cc1.
What is the InChIKey of 5-[4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidine-2-carbonitrile?
The InChIKey is HJSKFNJUXWQFDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O3S/c1-14-2-5-17(6-3-14)28(25,26)24-8-9-27-19-7-4-15(10-18(19)24)16-12-22-20(11-21)23-13-16/h2-7,10,12-13H,8-9H2,1H3.
What are the key properties of 5-[4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidine-2-carbonitrile?
5-[4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidine-2-carbonitrile has a molecular weight of 392.44 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidine-2-carbonitrile is sourced from PubChem (CID 67172734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).