3-oxo-N-(pyridin-4-ylmethyl)-4H-1,4-benzothiazine-6-sulfonamide

C14H13N3O3S2 — CID 110759458

IUPAC3-oxo-N-(pyridin-4-ylmethyl)-4H-1,4-benzothiazine-6-sulfonamide
SMILESO=C1CSc2ccc(S(=O)(=O)NCc3ccncc3)cc2N1
InChIInChI=1S/C14H13N3O3S2/c18-14-9-21-13-2-1-11(7-12(13)17-14)22(19,20)16-8-10-3-5-15-6-4-10/h1-7,16H,8-9H2,(H,17,18)
InChIKeyGCMJOZFCYHHJJQ-UHFFFAOYSA-N
MW335.41 g/mol
LogP1.60
Rot. Bonds4

About 3-oxo-N-(pyridin-4-ylmethyl)-4H-1,4-benzothiazine-6-sulfonamide

3-oxo-N-(pyridin-4-ylmethyl)-4H-1,4-benzothiazine-6-sulfonamide (PubChem CID 110759458) has the molecular formula C14H13N3O3S2 and a molecular weight of 335.41 g/mol. Its IUPAC name is 3-oxo-N-(pyridin-4-ylmethyl)-4H-1,4-benzothiazine-6-sulfonamide.

Molecular Properties

Compound Name3-oxo-N-(pyridin-4-ylmethyl)-4H-1,4-benzothiazine-6-sulfonamide
PubChem CID110759458
Molecular FormulaC14H13N3O3S2
Molecular Weight335.41 g/mol
Exact Mass335.04
IUPAC Name3-oxo-N-(pyridin-4-ylmethyl)-4H-1,4-benzothiazine-6-sulfonamide
SMILESO=C1CSc2ccc(S(=O)(=O)NCc3ccncc3)cc2N1
InChIInChI=1S/C14H13N3O3S2/c18-14-9-21-13-2-1-11(7-12(13)17-14)22(19,20)16-8-10-3-5-15-6-4-10/h1-7,16H,8-9H2,(H,17,18)
InChIKeyGCMJOZFCYHHJJQ-UHFFFAOYSA-N
XLogP1.60
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 22550066
3-oxo-N-(1,3-thiazol-2-yl)-4H-1,4-benzothiazine-6-sulfonamide
CID 110759474
2,3-dioxo-N-(pyridin-4-ylmethyl)-1H-indole-5-sulfonamide
CID 59763032
2-methyl-N-[(3-oxo-4H-1,4-benzothiazin-6-yl)methyl]benzenesulfonamide
CID 110784806
3-oxo-N-(2,4,6-trimethylphenyl)-4H-1,4-benzothiazine-6-sulfonamide
CID 22550030
N-cyclooctyl-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 22550000
N-(pyridin-4-ylmethyl)-2,3-dihydro-1H-isoindole-5-sulfonamide
CID 107421821
N-butyl-3-oxo-4H-1,4-benzothiazine-7-sulfonamide
CID 126458806
N-(3-fluorophenyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 110759476
3-oxo-N-(1-thiophen-2-ylpropyl)-4H-1,4-benzothiazine-6-sulfonamide
CID 22550073
N-[3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonylamino]phenyl]acetamide
CID 45491872
N-(4-cyanophenyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 110759482

Frequently Asked Questions

What is the IUPAC name of 3-oxo-N-(pyridin-4-ylmethyl)-4H-1,4-benzothiazine-6-sulfonamide?
The IUPAC name of 3-oxo-N-(pyridin-4-ylmethyl)-4H-1,4-benzothiazine-6-sulfonamide (CID 110759458) is 3-oxo-N-(pyridin-4-ylmethyl)-4H-1,4-benzothiazine-6-sulfonamide.
What is the SMILES notation for 3-oxo-N-(pyridin-4-ylmethyl)-4H-1,4-benzothiazine-6-sulfonamide?
The canonical SMILES for 3-oxo-N-(pyridin-4-ylmethyl)-4H-1,4-benzothiazine-6-sulfonamide is O=C1CSc2ccc(S(=O)(=O)NCc3ccncc3)cc2N1.
What is the InChIKey of 3-oxo-N-(pyridin-4-ylmethyl)-4H-1,4-benzothiazine-6-sulfonamide?
The InChIKey is GCMJOZFCYHHJJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3S2/c18-14-9-21-13-2-1-11(7-12(13)17-14)22(19,20)16-8-10-3-5-15-6-4-10/h1-7,16H,8-9H2,(H,17,18).
What are the key properties of 3-oxo-N-(pyridin-4-ylmethyl)-4H-1,4-benzothiazine-6-sulfonamide?
3-oxo-N-(pyridin-4-ylmethyl)-4H-1,4-benzothiazine-6-sulfonamide has a molecular weight of 335.41 g/mol, XLogP of 1.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-N-(pyridin-4-ylmethyl)-4H-1,4-benzothiazine-6-sulfonamide is sourced from PubChem (CID 110759458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).