2-methyl-6-(3-oxo-3-pyrrolidin-1-ylpropyl)sulfonyl-4H-1,4-benzothiazin-3-one

C16H20N2O4S2 — CID 22551760

IUPAC2-methyl-6-(3-oxo-3-pyrrolidin-1-ylpropyl)sulfonyl-4H-1,4-benzothiazin-3-one
SMILESCC1Sc2ccc(S(=O)(=O)CCC(=O)N3CCCC3)cc2NC1=O
InChIInChI=1S/C16H20N2O4S2/c1-11-16(20)17-13-10-12(4-5-14(13)23-11)24(21,22)9-6-15(19)18-7-2-3-8-18/h4-5,10-11H,2-3,6-9H2,1H3,(H,17,20)
InChIKeyLQXIYLNZZNGAKB-UHFFFAOYSA-N
MW368.48 g/mol
LogP1.91
Rot. Bonds4

About 2-methyl-6-(3-oxo-3-pyrrolidin-1-ylpropyl)sulfonyl-4H-1,4-benzothiazin-3-one

2-methyl-6-(3-oxo-3-pyrrolidin-1-ylpropyl)sulfonyl-4H-1,4-benzothiazin-3-one (PubChem CID 22551760) has the molecular formula C16H20N2O4S2 and a molecular weight of 368.48 g/mol. Its IUPAC name is 2-methyl-6-(3-oxo-3-pyrrolidin-1-ylpropyl)sulfonyl-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name2-methyl-6-(3-oxo-3-pyrrolidin-1-ylpropyl)sulfonyl-4H-1,4-benzothiazin-3-one
PubChem CID22551760
Molecular FormulaC16H20N2O4S2
Molecular Weight368.48 g/mol
Exact Mass368.09
IUPAC Name2-methyl-6-(3-oxo-3-pyrrolidin-1-ylpropyl)sulfonyl-4H-1,4-benzothiazin-3-one
SMILESCC1Sc2ccc(S(=O)(=O)CCC(=O)N3CCCC3)cc2NC1=O
InChIInChI=1S/C16H20N2O4S2/c1-11-16(20)17-13-10-12(4-5-14(13)23-11)24(21,22)9-6-15(19)18-7-2-3-8-18/h4-5,10-11H,2-3,6-9H2,1H3,(H,17,20)
InChIKeyLQXIYLNZZNGAKB-UHFFFAOYSA-N
XLogP1.91
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(3-oxo-3-pyrrolidin-1-ylpropyl)sulfonyl-4H-1,4-benzothiazin-3-one?
The IUPAC name of 2-methyl-6-(3-oxo-3-pyrrolidin-1-ylpropyl)sulfonyl-4H-1,4-benzothiazin-3-one (CID 22551760) is 2-methyl-6-(3-oxo-3-pyrrolidin-1-ylpropyl)sulfonyl-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 2-methyl-6-(3-oxo-3-pyrrolidin-1-ylpropyl)sulfonyl-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 2-methyl-6-(3-oxo-3-pyrrolidin-1-ylpropyl)sulfonyl-4H-1,4-benzothiazin-3-one is CC1Sc2ccc(S(=O)(=O)CCC(=O)N3CCCC3)cc2NC1=O.
What is the InChIKey of 2-methyl-6-(3-oxo-3-pyrrolidin-1-ylpropyl)sulfonyl-4H-1,4-benzothiazin-3-one?
The InChIKey is LQXIYLNZZNGAKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4S2/c1-11-16(20)17-13-10-12(4-5-14(13)23-11)24(21,22)9-6-15(19)18-7-2-3-8-18/h4-5,10-11H,2-3,6-9H2,1H3,(H,17,20).
What are the key properties of 2-methyl-6-(3-oxo-3-pyrrolidin-1-ylpropyl)sulfonyl-4H-1,4-benzothiazin-3-one?
2-methyl-6-(3-oxo-3-pyrrolidin-1-ylpropyl)sulfonyl-4H-1,4-benzothiazin-3-one has a molecular weight of 368.48 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(3-oxo-3-pyrrolidin-1-ylpropyl)sulfonyl-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 22551760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).