4-acetyl-N-ethyl-N-phenyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide

C18H20N2O3S2 — CID 22549938

IUPAC4-acetyl-N-ethyl-N-phenyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
SMILESCCN(c1ccccc1)S(=O)(=O)c1ccc2c(c1)N(C(C)=O)CCS2
InChIInChI=1S/C18H20N2O3S2/c1-3-20(15-7-5-4-6-8-15)25(22,23)16-9-10-18-17(13-16)19(14(2)21)11-12-24-18/h4-10,13H,3,11-12H2,1-2H3
InChIKeyXFYIAJYOJUAANO-UHFFFAOYSA-N
MW376.50 g/mol
LogP3.36
Rot. Bonds4

About 4-acetyl-N-ethyl-N-phenyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide

4-acetyl-N-ethyl-N-phenyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide (PubChem CID 22549938) has the molecular formula C18H20N2O3S2 and a molecular weight of 376.50 g/mol. Its IUPAC name is 4-acetyl-N-ethyl-N-phenyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide.

Molecular Properties

Compound Name4-acetyl-N-ethyl-N-phenyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
PubChem CID22549938
Molecular FormulaC18H20N2O3S2
Molecular Weight376.50 g/mol
Exact Mass376.09
IUPAC Name4-acetyl-N-ethyl-N-phenyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
SMILESCCN(c1ccccc1)S(=O)(=O)c1ccc2c(c1)N(C(C)=O)CCS2
InChIInChI=1S/C18H20N2O3S2/c1-3-20(15-7-5-4-6-8-15)25(22,23)16-9-10-18-17(13-16)19(14(2)21)11-12-24-18/h4-10,13H,3,11-12H2,1-2H3
InChIKeyXFYIAJYOJUAANO-UHFFFAOYSA-N
XLogP3.36
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-ethyl-N-phenyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide?
The IUPAC name of 4-acetyl-N-ethyl-N-phenyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide (CID 22549938) is 4-acetyl-N-ethyl-N-phenyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide.
What is the SMILES notation for 4-acetyl-N-ethyl-N-phenyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide?
The canonical SMILES for 4-acetyl-N-ethyl-N-phenyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide is CCN(c1ccccc1)S(=O)(=O)c1ccc2c(c1)N(C(C)=O)CCS2.
What is the InChIKey of 4-acetyl-N-ethyl-N-phenyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide?
The InChIKey is XFYIAJYOJUAANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3S2/c1-3-20(15-7-5-4-6-8-15)25(22,23)16-9-10-18-17(13-16)19(14(2)21)11-12-24-18/h4-10,13H,3,11-12H2,1-2H3.
What are the key properties of 4-acetyl-N-ethyl-N-phenyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide?
4-acetyl-N-ethyl-N-phenyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide has a molecular weight of 376.50 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-ethyl-N-phenyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide is sourced from PubChem (CID 22549938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).