3-oxo-N-(1-thiophen-2-ylpropyl)-4H-1,4-benzothiazine-6-sulfonamide

C15H16N2O3S3 — CID 22550073

IUPAC3-oxo-N-(1-thiophen-2-ylpropyl)-4H-1,4-benzothiazine-6-sulfonamide
SMILESCCC(NS(=O)(=O)c1ccc2c(c1)NC(=O)CS2)c1cccs1
InChIInChI=1S/C15H16N2O3S3/c1-2-11(13-4-3-7-21-13)17-23(19,20)10-5-6-14-12(8-10)16-15(18)9-22-14/h3-8,11,17H,2,9H2,1H3,(H,16,18)
InChIKeyDUXZOCQHQKANON-UHFFFAOYSA-N
MW368.51 g/mol
LogP3.22
Rot. Bonds5

About 3-oxo-N-(1-thiophen-2-ylpropyl)-4H-1,4-benzothiazine-6-sulfonamide

3-oxo-N-(1-thiophen-2-ylpropyl)-4H-1,4-benzothiazine-6-sulfonamide (PubChem CID 22550073) has the molecular formula C15H16N2O3S3 and a molecular weight of 368.51 g/mol. Its IUPAC name is 3-oxo-N-(1-thiophen-2-ylpropyl)-4H-1,4-benzothiazine-6-sulfonamide.

Molecular Properties

Compound Name3-oxo-N-(1-thiophen-2-ylpropyl)-4H-1,4-benzothiazine-6-sulfonamide
PubChem CID22550073
Molecular FormulaC15H16N2O3S3
Molecular Weight368.51 g/mol
Exact Mass368.03
IUPAC Name3-oxo-N-(1-thiophen-2-ylpropyl)-4H-1,4-benzothiazine-6-sulfonamide
SMILESCCC(NS(=O)(=O)c1ccc2c(c1)NC(=O)CS2)c1cccs1
InChIInChI=1S/C15H16N2O3S3/c1-2-11(13-4-3-7-21-13)17-23(19,20)10-5-6-14-12(8-10)16-15(18)9-22-14/h3-8,11,17H,2,9H2,1H3,(H,16,18)
InChIKeyDUXZOCQHQKANON-UHFFFAOYSA-N
XLogP3.22
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.51
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-N-(1-thiophen-2-ylpropyl)-4H-1,4-benzothiazine-6-sulfonamide?
The IUPAC name of 3-oxo-N-(1-thiophen-2-ylpropyl)-4H-1,4-benzothiazine-6-sulfonamide (CID 22550073) is 3-oxo-N-(1-thiophen-2-ylpropyl)-4H-1,4-benzothiazine-6-sulfonamide.
What is the SMILES notation for 3-oxo-N-(1-thiophen-2-ylpropyl)-4H-1,4-benzothiazine-6-sulfonamide?
The canonical SMILES for 3-oxo-N-(1-thiophen-2-ylpropyl)-4H-1,4-benzothiazine-6-sulfonamide is CCC(NS(=O)(=O)c1ccc2c(c1)NC(=O)CS2)c1cccs1.
What is the InChIKey of 3-oxo-N-(1-thiophen-2-ylpropyl)-4H-1,4-benzothiazine-6-sulfonamide?
The InChIKey is DUXZOCQHQKANON-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S3/c1-2-11(13-4-3-7-21-13)17-23(19,20)10-5-6-14-12(8-10)16-15(18)9-22-14/h3-8,11,17H,2,9H2,1H3,(H,16,18).
What are the key properties of 3-oxo-N-(1-thiophen-2-ylpropyl)-4H-1,4-benzothiazine-6-sulfonamide?
3-oxo-N-(1-thiophen-2-ylpropyl)-4H-1,4-benzothiazine-6-sulfonamide has a molecular weight of 368.51 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-N-(1-thiophen-2-ylpropyl)-4H-1,4-benzothiazine-6-sulfonamide is sourced from PubChem (CID 22550073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).