4-(2-ethylsulfonylethyl)-2,3-dihydro-1,4-benzothiazin-6-amine

C12H18N2O2S2 — CID 54905258

IUPAC4-(2-ethylsulfonylethyl)-2,3-dihydro-1,4-benzothiazin-6-amine
SMILESCCS(=O)(=O)CCN1CCSc2ccc(N)cc21
InChIInChI=1S/C12H18N2O2S2/c1-2-18(15,16)8-6-14-5-7-17-12-4-3-10(13)9-11(12)14/h3-4,9H,2,5-8,13H2,1H3
InChIKeySUBGTNONLSZEKW-UHFFFAOYSA-N
MW286.42 g/mol
LogP1.62
Rot. Bonds4

About 4-(2-ethylsulfonylethyl)-2,3-dihydro-1,4-benzothiazin-6-amine

4-(2-ethylsulfonylethyl)-2,3-dihydro-1,4-benzothiazin-6-amine (PubChem CID 54905258) has the molecular formula C12H18N2O2S2 and a molecular weight of 286.42 g/mol. Its IUPAC name is 4-(2-ethylsulfonylethyl)-2,3-dihydro-1,4-benzothiazin-6-amine.

Molecular Properties

Compound Name4-(2-ethylsulfonylethyl)-2,3-dihydro-1,4-benzothiazin-6-amine
PubChem CID54905258
Molecular FormulaC12H18N2O2S2
Molecular Weight286.42 g/mol
Exact Mass286.08
IUPAC Name4-(2-ethylsulfonylethyl)-2,3-dihydro-1,4-benzothiazin-6-amine
SMILESCCS(=O)(=O)CCN1CCSc2ccc(N)cc21
InChIInChI=1S/C12H18N2O2S2/c1-2-18(15,16)8-6-14-5-7-17-12-4-3-10(13)9-11(12)14/h3-4,9H,2,5-8,13H2,1H3
InChIKeySUBGTNONLSZEKW-UHFFFAOYSA-N
XLogP1.62
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-octyl-2,3-dihydro-1,4-benzothiazin-6-amine
CID 63533513
2-(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl-ethylcarbamic acid
CID 66704577
4-(2-thiophen-2-ylethyl)-2,3-dihydro-1,4-benzothiazin-6-amine
CID 55237866
6-amino-N-methyl-2,3-dihydro-1,4-benzothiazine-4-sulfonamide
CID 114804639
2-(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-1-pyrrolidin-1-ylethanone
CID 54904934
ethyl 3-[(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)sulfonyl]propanoate
CID 61459201
2-(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-N-(cyanomethyl)acetamide
CID 54905395
4-[(2,5-dimethylphenyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-amine
CID 61481917
1-(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-2-propylpentan-1-one
CID 82985269
4-methylsulfinyl-2,3-dihydro-1,4-benzothiazin-6-amine
CID 130948751
4-[3-(oxolan-2-yl)propyl]-2,3-dihydro-1,4-benzothiazin-6-amine
CID 65162674
4-[(2-bromophenyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-amine
CID 54905540

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethylsulfonylethyl)-2,3-dihydro-1,4-benzothiazin-6-amine?
The IUPAC name of 4-(2-ethylsulfonylethyl)-2,3-dihydro-1,4-benzothiazin-6-amine (CID 54905258) is 4-(2-ethylsulfonylethyl)-2,3-dihydro-1,4-benzothiazin-6-amine.
What is the SMILES notation for 4-(2-ethylsulfonylethyl)-2,3-dihydro-1,4-benzothiazin-6-amine?
The canonical SMILES for 4-(2-ethylsulfonylethyl)-2,3-dihydro-1,4-benzothiazin-6-amine is CCS(=O)(=O)CCN1CCSc2ccc(N)cc21.
What is the InChIKey of 4-(2-ethylsulfonylethyl)-2,3-dihydro-1,4-benzothiazin-6-amine?
The InChIKey is SUBGTNONLSZEKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S2/c1-2-18(15,16)8-6-14-5-7-17-12-4-3-10(13)9-11(12)14/h3-4,9H,2,5-8,13H2,1H3.
What are the key properties of 4-(2-ethylsulfonylethyl)-2,3-dihydro-1,4-benzothiazin-6-amine?
4-(2-ethylsulfonylethyl)-2,3-dihydro-1,4-benzothiazin-6-amine has a molecular weight of 286.42 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethylsulfonylethyl)-2,3-dihydro-1,4-benzothiazin-6-amine is sourced from PubChem (CID 54905258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).