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

C12H15F3N2O2S2 — CID 83047887

IUPAC4-(4,4,4-trifluorobutylsulfonyl)-2,3-dihydro-1,4-benzothiazin-6-amine
SMILESNc1ccc2c(c1)N(S(=O)(=O)CCCC(F)(F)F)CCS2
InChIInChI=1S/C12H15F3N2O2S2/c13-12(14,15)4-1-7-21(18,19)17-5-6-20-11-3-2-9(16)8-10(11)17/h2-3,8H,1,4-7,16H2
InChIKeyKXGLSDXRHIRVGP-UHFFFAOYSA-N
MW340.39 g/mol
LogP2.85
Rot. Bonds4

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

4-(4,4,4-trifluorobutylsulfonyl)-2,3-dihydro-1,4-benzothiazin-6-amine (PubChem CID 83047887) has the molecular formula C12H15F3N2O2S2 and a molecular weight of 340.39 g/mol. Its IUPAC name is 4-(4,4,4-trifluorobutylsulfonyl)-2,3-dihydro-1,4-benzothiazin-6-amine.

Molecular Properties

Compound Name4-(4,4,4-trifluorobutylsulfonyl)-2,3-dihydro-1,4-benzothiazin-6-amine
PubChem CID83047887
Molecular FormulaC12H15F3N2O2S2
Molecular Weight340.39 g/mol
Exact Mass340.05
IUPAC Name4-(4,4,4-trifluorobutylsulfonyl)-2,3-dihydro-1,4-benzothiazin-6-amine
SMILESNc1ccc2c(c1)N(S(=O)(=O)CCCC(F)(F)F)CCS2
InChIInChI=1S/C12H15F3N2O2S2/c13-12(14,15)4-1-7-21(18,19)17-5-6-20-11-3-2-9(16)8-10(11)17/h2-3,8H,1,4-7,16H2
InChIKeyKXGLSDXRHIRVGP-UHFFFAOYSA-N
XLogP2.85
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.39
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4,4,4-trifluorobutylsulfonyl)-2,3-dihydro-1,4-benzothiazin-6-amine?
The IUPAC name of 4-(4,4,4-trifluorobutylsulfonyl)-2,3-dihydro-1,4-benzothiazin-6-amine (CID 83047887) is 4-(4,4,4-trifluorobutylsulfonyl)-2,3-dihydro-1,4-benzothiazin-6-amine.
What is the SMILES notation for 4-(4,4,4-trifluorobutylsulfonyl)-2,3-dihydro-1,4-benzothiazin-6-amine?
The canonical SMILES for 4-(4,4,4-trifluorobutylsulfonyl)-2,3-dihydro-1,4-benzothiazin-6-amine is Nc1ccc2c(c1)N(S(=O)(=O)CCCC(F)(F)F)CCS2.
What is the InChIKey of 4-(4,4,4-trifluorobutylsulfonyl)-2,3-dihydro-1,4-benzothiazin-6-amine?
The InChIKey is KXGLSDXRHIRVGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O2S2/c13-12(14,15)4-1-7-21(18,19)17-5-6-20-11-3-2-9(16)8-10(11)17/h2-3,8H,1,4-7,16H2.
What are the key properties of 4-(4,4,4-trifluorobutylsulfonyl)-2,3-dihydro-1,4-benzothiazin-6-amine?
4-(4,4,4-trifluorobutylsulfonyl)-2,3-dihydro-1,4-benzothiazin-6-amine has a molecular weight of 340.39 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4,4-trifluorobutylsulfonyl)-2,3-dihydro-1,4-benzothiazin-6-amine is sourced from PubChem (CID 83047887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).