3,4-dihydro-2H-1,4-benzothiazine-7-sulfonyl chloride

C8H8ClNO2S2 — CID 141356128

IUPAC3,4-dihydro-2H-1,4-benzothiazine-7-sulfonyl chloride
SMILESO=S(=O)(Cl)c1ccc2c(c1)SCCN2
InChIInChI=1S/C8H8ClNO2S2/c9-14(11,12)6-1-2-7-8(5-6)13-4-3-10-7/h1-2,5,10H,3-4H2
InChIKeyOOPMSUJSGMJEHV-UHFFFAOYSA-N
MW249.74 g/mol
LogP2.13
Rot. Bonds1

About 3,4-dihydro-2H-1,4-benzothiazine-7-sulfonyl chloride

3,4-dihydro-2H-1,4-benzothiazine-7-sulfonyl chloride (PubChem CID 141356128) has the molecular formula C8H8ClNO2S2 and a molecular weight of 249.74 g/mol. Its IUPAC name is 3,4-dihydro-2H-1,4-benzothiazine-7-sulfonyl chloride.

Molecular Properties

Compound Name3,4-dihydro-2H-1,4-benzothiazine-7-sulfonyl chloride
PubChem CID141356128
Molecular FormulaC8H8ClNO2S2
Molecular Weight249.74 g/mol
Exact Mass248.97
IUPAC Name3,4-dihydro-2H-1,4-benzothiazine-7-sulfonyl chloride
SMILESO=S(=O)(Cl)c1ccc2c(c1)SCCN2
InChIInChI=1S/C8H8ClNO2S2/c9-14(11,12)6-1-2-7-8(5-6)13-4-3-10-7/h1-2,5,10H,3-4H2
InChIKeyOOPMSUJSGMJEHV-UHFFFAOYSA-N
XLogP2.13
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.74
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,4-dihydro-2H-1,4-benzothiazine-7-carbaldehyde
CID 116998957
3,4-dihydro-2H-1,4-benzothiazine-7-carboxylic acid
CID 11389961
thianthrene-2,8-disulfonyl chloride
CID 19906721
1,4-dihydroquinoxaline-6-sulfonyl chloride
CID 19958575
2-(3,4-dihydro-2H-1,4-benzothiazin-7-yl)propanoic acid
CID 116998950
7-fluoro-2,3,4,5-tetrahydro-1,5-benzothiazepine-8-sulfonyl chloride
CID 75525748
7-(4-tert-butylphenyl)-3,4-dihydro-2H-1,4-benzothiazine
CID 126652820
1-(3,4-dihydro-2H-1,4-benzothiazin-7-ylmethyl)cyclopropan-1-amine
CID 116999100
[1-(3,4-dihydro-2H-1,4-benzothiazin-7-yl)cyclopropyl]methanamine
CID 116998995
2-oxo-1,3-dihydroindole-5-sulfonyl chloride
CID 4962506
2-amino-2-(3,4-dihydro-2H-1,4-benzothiazin-7-yl)ethanol
CID 116998988
6-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-3,4-dihydro-2H-1,4-benzothiazine
CID 46283650

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-1,4-benzothiazine-7-sulfonyl chloride?
The IUPAC name of 3,4-dihydro-2H-1,4-benzothiazine-7-sulfonyl chloride (CID 141356128) is 3,4-dihydro-2H-1,4-benzothiazine-7-sulfonyl chloride.
What is the SMILES notation for 3,4-dihydro-2H-1,4-benzothiazine-7-sulfonyl chloride?
The canonical SMILES for 3,4-dihydro-2H-1,4-benzothiazine-7-sulfonyl chloride is O=S(=O)(Cl)c1ccc2c(c1)SCCN2.
What is the InChIKey of 3,4-dihydro-2H-1,4-benzothiazine-7-sulfonyl chloride?
The InChIKey is OOPMSUJSGMJEHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClNO2S2/c9-14(11,12)6-1-2-7-8(5-6)13-4-3-10-7/h1-2,5,10H,3-4H2.
What are the key properties of 3,4-dihydro-2H-1,4-benzothiazine-7-sulfonyl chloride?
3,4-dihydro-2H-1,4-benzothiazine-7-sulfonyl chloride has a molecular weight of 249.74 g/mol, XLogP of 2.13, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-1,4-benzothiazine-7-sulfonyl chloride is sourced from PubChem (CID 141356128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).