6-[3-[(6-methyl-3-pyridinyl)oxy]pyrrolidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one

C18H19N3O5S — CID 129004903

IUPAC6-[3-[(6-methyl-3-pyridinyl)oxy]pyrrolidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
SMILESCc1ccc(OC2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)CO4)C2)cn1
InChIInChI=1S/C18H19N3O5S/c1-12-2-3-13(9-19-12)26-14-6-7-21(10-14)27(23,24)15-4-5-17-16(8-15)20-18(22)11-25-17/h2-5,8-9,14H,6-7,10-11H2,1H3,(H,20,22)
InChIKeyZEBIYPCFVKCDBM-UHFFFAOYSA-N
MW389.43 g/mol
LogP1.56
Rot. Bonds4

About 6-[3-[(6-methyl-3-pyridinyl)oxy]pyrrolidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one

6-[3-[(6-methyl-3-pyridinyl)oxy]pyrrolidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one (PubChem CID 129004903) has the molecular formula C18H19N3O5S and a molecular weight of 389.43 g/mol. Its IUPAC name is 6-[3-[(6-methyl-3-pyridinyl)oxy]pyrrolidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[3-[(6-methyl-3-pyridinyl)oxy]pyrrolidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
PubChem CID129004903
Molecular FormulaC18H19N3O5S
Molecular Weight389.43 g/mol
Exact Mass389.10
IUPAC Name6-[3-[(6-methyl-3-pyridinyl)oxy]pyrrolidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
SMILESCc1ccc(OC2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)CO4)C2)cn1
InChIInChI=1S/C18H19N3O5S/c1-12-2-3-13(9-19-12)26-14-6-7-21(10-14)27(23,24)15-4-5-17-16(8-15)20-18(22)11-25-17/h2-5,8-9,14H,6-7,10-11H2,1H3,(H,20,22)
InChIKeyZEBIYPCFVKCDBM-UHFFFAOYSA-N
XLogP1.56
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-[3-[(6-methyl-3-pyridinyl)oxy]pyrrolidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one with MolForge

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Related Compounds

6-[(3S)-3-[(6-methyl-3-pyridinyl)oxy]pyrrolidin-1-yl]sulfonyl-3H-2-benzofuran-1-one
CID 129339619
5-[1-[(6-ethoxy-3-pyridinyl)sulfonyl]pyrrolidin-3-yl]oxy-2-methylpyridine
CID 129004923
6-[(3S)-3-hydroxypiperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 107225159
2-methyl-5-(1-naphthalen-2-ylsulfonylpiperidin-4-yl)oxypyridine
CID 90566562
6-(azepan-1-ylsulfonyl)-4H-1,4-benzoxazin-3-one
CID 22548236
ethyl 1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxylate
CID 22548275
ethyl (3R)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxylate
CID 26873741
6-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 36562634
6-[4-(morpholine-4-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 53068465
6-(4-benzylpiperidin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one
CID 110345025
6-(4-ethylpiperazin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one
CID 22548280
4-chloro-2-[(3R)-3-[(6-methyl-3-pyridinyl)oxy]pyrrolidin-1-yl]sulfonylbenzonitrile
CID 129333956

Frequently Asked Questions

What is the IUPAC name of 6-[3-[(6-methyl-3-pyridinyl)oxy]pyrrolidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[3-[(6-methyl-3-pyridinyl)oxy]pyrrolidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one (CID 129004903) is 6-[3-[(6-methyl-3-pyridinyl)oxy]pyrrolidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[3-[(6-methyl-3-pyridinyl)oxy]pyrrolidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[3-[(6-methyl-3-pyridinyl)oxy]pyrrolidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one is Cc1ccc(OC2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)CO4)C2)cn1.
What is the InChIKey of 6-[3-[(6-methyl-3-pyridinyl)oxy]pyrrolidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one?
The InChIKey is ZEBIYPCFVKCDBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O5S/c1-12-2-3-13(9-19-12)26-14-6-7-21(10-14)27(23,24)15-4-5-17-16(8-15)20-18(22)11-25-17/h2-5,8-9,14H,6-7,10-11H2,1H3,(H,20,22).
What are the key properties of 6-[3-[(6-methyl-3-pyridinyl)oxy]pyrrolidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one?
6-[3-[(6-methyl-3-pyridinyl)oxy]pyrrolidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one has a molecular weight of 389.43 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[(6-methyl-3-pyridinyl)oxy]pyrrolidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 129004903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).