1-[6-(2-ethylpiperidin-1-yl)sulfonyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone

C17H24N2O3S2 — CID 46283508

IUPAC1-[6-(2-ethylpiperidin-1-yl)sulfonyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone
SMILESCCC1CCCCN1S(=O)(=O)c1ccc2c(c1)N(C(C)=O)CCS2
InChIInChI=1S/C17H24N2O3S2/c1-3-14-6-4-5-9-19(14)24(21,22)15-7-8-17-16(12-15)18(13(2)20)10-11-23-17/h7-8,12,14H,3-6,9-11H2,1-2H3
InChIKeyROQNDQORXUUWJN-UHFFFAOYSA-N
MW368.52 g/mol
LogP3.10
Rot. Bonds3

About 1-[6-(2-ethylpiperidin-1-yl)sulfonyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone

1-[6-(2-ethylpiperidin-1-yl)sulfonyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone (PubChem CID 46283508) has the molecular formula C17H24N2O3S2 and a molecular weight of 368.52 g/mol. Its IUPAC name is 1-[6-(2-ethylpiperidin-1-yl)sulfonyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone.

Molecular Properties

Compound Name1-[6-(2-ethylpiperidin-1-yl)sulfonyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone
PubChem CID46283508
Molecular FormulaC17H24N2O3S2
Molecular Weight368.52 g/mol
Exact Mass368.12
IUPAC Name1-[6-(2-ethylpiperidin-1-yl)sulfonyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone
SMILESCCC1CCCCN1S(=O)(=O)c1ccc2c(c1)N(C(C)=O)CCS2
InChIInChI=1S/C17H24N2O3S2/c1-3-14-6-4-5-9-19(14)24(21,22)15-7-8-17-16(12-15)18(13(2)20)10-11-23-17/h7-8,12,14H,3-6,9-11H2,1-2H3
InChIKeyROQNDQORXUUWJN-UHFFFAOYSA-N
XLogP3.10
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.52
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-(2-ethylpyrrolidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]ethanone
CID 110429038
ethyl 1-[(5-acetyl-3,4-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]piperidine-4-carboxylate
CID 20947045
1-[6-[(2R)-2-(aminomethyl)piperidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone
CID 124681524
1-[6-[2-(aminomethyl)piperidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone
CID 119969556
cyclopropyl-(6-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1,4-benzothiazin-4-yl)methanone
CID 46283729
[6-(azepan-1-ylsulfonyl)-2,3-dihydro-1,4-benzothiazin-4-yl]-cyclopropylmethanone
CID 46283727
1-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone
CID 46283552
4-acetyl-N-(3-methylphenyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 22549985
4-acetyl-N-(4-bromo-3-methylphenyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 22549917
1-[6-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone
CID 46283565
1-[7-[4-[(2S)-pentan-2-yl]piperazin-1-yl]sulfonyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone
CID 95072058
1-(3,4-dimethylphenyl)sulfonyl-2-ethylpyrrolidine
CID 110429015

Frequently Asked Questions

What is the IUPAC name of 1-[6-(2-ethylpiperidin-1-yl)sulfonyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone?
The IUPAC name of 1-[6-(2-ethylpiperidin-1-yl)sulfonyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone (CID 46283508) is 1-[6-(2-ethylpiperidin-1-yl)sulfonyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone.
What is the SMILES notation for 1-[6-(2-ethylpiperidin-1-yl)sulfonyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone?
The canonical SMILES for 1-[6-(2-ethylpiperidin-1-yl)sulfonyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone is CCC1CCCCN1S(=O)(=O)c1ccc2c(c1)N(C(C)=O)CCS2.
What is the InChIKey of 1-[6-(2-ethylpiperidin-1-yl)sulfonyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone?
The InChIKey is ROQNDQORXUUWJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3S2/c1-3-14-6-4-5-9-19(14)24(21,22)15-7-8-17-16(12-15)18(13(2)20)10-11-23-17/h7-8,12,14H,3-6,9-11H2,1-2H3.
What are the key properties of 1-[6-(2-ethylpiperidin-1-yl)sulfonyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone?
1-[6-(2-ethylpiperidin-1-yl)sulfonyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone has a molecular weight of 368.52 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2-ethylpiperidin-1-yl)sulfonyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone is sourced from PubChem (CID 46283508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).