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

C15H11N3O3S2 — CID 110759482

IUPACN-(4-cyanophenyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
SMILESN#Cc1ccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)CS3)cc1
InChIInChI=1S/C15H11N3O3S2/c16-8-10-1-3-11(4-2-10)18-23(20,21)12-5-6-14-13(7-12)17-15(19)9-22-14/h1-7,18H,9H2,(H,17,19)
InChIKeyPHXNPQJAEZCRQI-UHFFFAOYSA-N
MW345.41 g/mol
LogP2.40
Rot. Bonds3

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

N-(4-cyanophenyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide (PubChem CID 110759482) has the molecular formula C15H11N3O3S2 and a molecular weight of 345.41 g/mol. Its IUPAC name is N-(4-cyanophenyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide.

Molecular Properties

Compound NameN-(4-cyanophenyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
PubChem CID110759482
Molecular FormulaC15H11N3O3S2
Molecular Weight345.41 g/mol
Exact Mass345.02
IUPAC NameN-(4-cyanophenyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
SMILESN#Cc1ccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)CS3)cc1
InChIInChI=1S/C15H11N3O3S2/c16-8-10-1-3-11(4-2-10)18-23(20,21)12-5-6-14-13(7-12)17-15(19)9-22-14/h1-7,18H,9H2,(H,17,19)
InChIKeyPHXNPQJAEZCRQI-UHFFFAOYSA-N
XLogP2.40
TPSA99.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.41
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-cyanophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 46335625
N-(3-fluorophenyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 110759476
3-methyl-N-(3-oxo-4H-1,4-benzothiazin-6-yl)benzenesulfonamide
CID 110778775
N-[3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonylamino]phenyl]acetamide
CID 45491872
3-oxo-N-(2,4,6-trimethylphenyl)-4H-1,4-benzothiazine-6-sulfonamide
CID 22550030
N-(4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20927765
N-cyclooctyl-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 22550000
3-oxo-N-(1,3-thiazol-2-yl)-4H-1,4-benzothiazine-6-sulfonamide
CID 110759474
N-[4-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonylamino]phenyl]acetamide
CID 45494168
(2S)-N-(4-cyanophenyl)-2-(4-methylpiperidine-1-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 95085087
N-(3,4-dichlorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 51044110
N-benzyl-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 22550066

Frequently Asked Questions

What is the IUPAC name of N-(4-cyanophenyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide?
The IUPAC name of N-(4-cyanophenyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide (CID 110759482) is N-(4-cyanophenyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide.
What is the SMILES notation for N-(4-cyanophenyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide?
The canonical SMILES for N-(4-cyanophenyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide is N#Cc1ccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)CS3)cc1.
What is the InChIKey of N-(4-cyanophenyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide?
The InChIKey is PHXNPQJAEZCRQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O3S2/c16-8-10-1-3-11(4-2-10)18-23(20,21)12-5-6-14-13(7-12)17-15(19)9-22-14/h1-7,18H,9H2,(H,17,19).
What are the key properties of N-(4-cyanophenyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide?
N-(4-cyanophenyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide has a molecular weight of 345.41 g/mol, XLogP of 2.40, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyanophenyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide is sourced from PubChem (CID 110759482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).