2-methyl-6-pyrrolidin-1-ylsulfonyl-4H-1,4-benzothiazin-3-one

C13H16N2O3S2 — CID 22550140

IUPAC2-methyl-6-pyrrolidin-1-ylsulfonyl-4H-1,4-benzothiazin-3-one
SMILESCC1Sc2ccc(S(=O)(=O)N3CCCC3)cc2NC1=O
InChIInChI=1S/C13H16N2O3S2/c1-9-13(16)14-11-8-10(4-5-12(11)19-9)20(17,18)15-6-2-3-7-15/h4-5,8-9H,2-3,6-7H2,1H3,(H,14,16)
InChIKeyCCQDLWQIWPWBFY-UHFFFAOYSA-N
MW312.42 g/mol
LogP1.90
Rot. Bonds2

About 2-methyl-6-pyrrolidin-1-ylsulfonyl-4H-1,4-benzothiazin-3-one

2-methyl-6-pyrrolidin-1-ylsulfonyl-4H-1,4-benzothiazin-3-one (PubChem CID 22550140) has the molecular formula C13H16N2O3S2 and a molecular weight of 312.42 g/mol. Its IUPAC name is 2-methyl-6-pyrrolidin-1-ylsulfonyl-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name2-methyl-6-pyrrolidin-1-ylsulfonyl-4H-1,4-benzothiazin-3-one
PubChem CID22550140
Molecular FormulaC13H16N2O3S2
Molecular Weight312.42 g/mol
Exact Mass312.06
IUPAC Name2-methyl-6-pyrrolidin-1-ylsulfonyl-4H-1,4-benzothiazin-3-one
SMILESCC1Sc2ccc(S(=O)(=O)N3CCCC3)cc2NC1=O
InChIInChI=1S/C13H16N2O3S2/c1-9-13(16)14-11-8-10(4-5-12(11)19-9)20(17,18)15-6-2-3-7-15/h4-5,8-9H,2-3,6-7H2,1H3,(H,14,16)
InChIKeyCCQDLWQIWPWBFY-UHFFFAOYSA-N
XLogP1.90
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-6-piperidin-1-ylsulfonyl-4H-1,4-benzothiazin-3-one
CID 110759488
6-(4-benzylpiperidin-1-yl)sulfonyl-2-methyl-4H-1,4-benzothiazin-3-one
CID 22550164
1-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-(2-methylphenyl)piperidine-4-carboxamide
CID 20927391
N-(3-fluorophenyl)-1-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]piperidine-4-carboxamide
CID 20927381
N-[2-(cyclohexen-1-yl)ethyl]-1-[[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]sulfonyl]piperidine-4-carboxamide
CID 92692642
1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]sulfonyl]-N-[2-(4-methylphenyl)ethyl]piperidine-4-carboxamide
CID 92505398
1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]sulfonyl]-N-(3-methylsulfanylphenyl)piperidine-4-carboxamide
CID 92723371
(2R)-2-methyl-6-(4-naphthalen-2-ylsulfonylpiperazine-1-carbonyl)-4H-1,4-benzothiazin-3-one
CID 26865911
2-methyl-6-(2-methyl-3-oxo-3-piperidin-1-ylpropyl)sulfonyl-4H-1,4-benzothiazin-3-one
CID 20923241
6-[4-(azepan-1-ylsulfonyl)piperazine-1-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one
CID 16602212
2-methyl-6-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)sulfonyl]-4H-1,4-benzothiazin-3-one
CID 22550195
(2R)-2-methyl-6-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]-4H-1,4-benzothiazin-3-one
CID 124769982

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-pyrrolidin-1-ylsulfonyl-4H-1,4-benzothiazin-3-one?
The IUPAC name of 2-methyl-6-pyrrolidin-1-ylsulfonyl-4H-1,4-benzothiazin-3-one (CID 22550140) is 2-methyl-6-pyrrolidin-1-ylsulfonyl-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 2-methyl-6-pyrrolidin-1-ylsulfonyl-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 2-methyl-6-pyrrolidin-1-ylsulfonyl-4H-1,4-benzothiazin-3-one is CC1Sc2ccc(S(=O)(=O)N3CCCC3)cc2NC1=O.
What is the InChIKey of 2-methyl-6-pyrrolidin-1-ylsulfonyl-4H-1,4-benzothiazin-3-one?
The InChIKey is CCQDLWQIWPWBFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S2/c1-9-13(16)14-11-8-10(4-5-12(11)19-9)20(17,18)15-6-2-3-7-15/h4-5,8-9H,2-3,6-7H2,1H3,(H,14,16).
What are the key properties of 2-methyl-6-pyrrolidin-1-ylsulfonyl-4H-1,4-benzothiazin-3-one?
2-methyl-6-pyrrolidin-1-ylsulfonyl-4H-1,4-benzothiazin-3-one has a molecular weight of 312.42 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-pyrrolidin-1-ylsulfonyl-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 22550140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).