N-butyl-3-oxo-4H-1,4-benzothiazine-7-sulfonamide

C12H16N2O3S2 — CID 126458806

IUPACN-butyl-3-oxo-4H-1,4-benzothiazine-7-sulfonamide
SMILESCCCCNS(=O)(=O)c1ccc2c(c1)SCC(=O)N2
InChIInChI=1S/C12H16N2O3S2/c1-2-3-6-13-19(16,17)9-4-5-10-11(7-9)18-8-12(15)14-10/h4-5,7,13H,2-3,6,8H2,1H3,(H,14,15)
InChIKeyJCLXXHOMSZQENZ-UHFFFAOYSA-N
MW300.41 g/mol
LogP1.81
Rot. Bonds5

About N-butyl-3-oxo-4H-1,4-benzothiazine-7-sulfonamide

N-butyl-3-oxo-4H-1,4-benzothiazine-7-sulfonamide (PubChem CID 126458806) has the molecular formula C12H16N2O3S2 and a molecular weight of 300.41 g/mol. Its IUPAC name is N-butyl-3-oxo-4H-1,4-benzothiazine-7-sulfonamide.

Molecular Properties

Compound NameN-butyl-3-oxo-4H-1,4-benzothiazine-7-sulfonamide
PubChem CID126458806
Molecular FormulaC12H16N2O3S2
Molecular Weight300.41 g/mol
Exact Mass300.06
IUPAC NameN-butyl-3-oxo-4H-1,4-benzothiazine-7-sulfonamide
SMILESCCCCNS(=O)(=O)c1ccc2c(c1)SCC(=O)N2
InChIInChI=1S/C12H16N2O3S2/c1-2-3-6-13-19(16,17)9-4-5-10-11(7-9)18-8-12(15)14-10/h4-5,7,13H,2-3,6,8H2,1H3,(H,14,15)
InChIKeyJCLXXHOMSZQENZ-UHFFFAOYSA-N
XLogP1.81
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.41
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-7-sulfonamide
CID 110759072
N-benzyl-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 22550066
2-oxo-N-propyl-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
CID 45106789
N-(2-methylcyclohexyl)-3-oxo-4H-1,4-benzothiazine-7-sulfonamide
CID 126457755
7-octoxy-4H-1,4-benzothiazin-3-one
CID 45257676
N-morpholin-4-yl-3-oxo-4H-1,4-benzothiazine-7-sulfonamide
CID 5086095
3-oxo-N-(pyridin-4-ylmethyl)-4H-1,4-benzothiazine-6-sulfonamide
CID 110759458
2-methyl-4-oxo-N-propyl-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20935213
N-butyl-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide
CID 49453627
N-(3-aminopropyl)-2-oxo-1,3-dihydroindole-5-sulfonamide
CID 28754114
N-butyl-3,4-diethoxybenzenesulfonamide
CID 40747179
N-hexyl-2,3-dihydro-1H-isoindole-5-sulfonamide
CID 107422191

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-oxo-4H-1,4-benzothiazine-7-sulfonamide?
The IUPAC name of N-butyl-3-oxo-4H-1,4-benzothiazine-7-sulfonamide (CID 126458806) is N-butyl-3-oxo-4H-1,4-benzothiazine-7-sulfonamide.
What is the SMILES notation for N-butyl-3-oxo-4H-1,4-benzothiazine-7-sulfonamide?
The canonical SMILES for N-butyl-3-oxo-4H-1,4-benzothiazine-7-sulfonamide is CCCCNS(=O)(=O)c1ccc2c(c1)SCC(=O)N2.
What is the InChIKey of N-butyl-3-oxo-4H-1,4-benzothiazine-7-sulfonamide?
The InChIKey is JCLXXHOMSZQENZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S2/c1-2-3-6-13-19(16,17)9-4-5-10-11(7-9)18-8-12(15)14-10/h4-5,7,13H,2-3,6,8H2,1H3,(H,14,15).
What are the key properties of N-butyl-3-oxo-4H-1,4-benzothiazine-7-sulfonamide?
N-butyl-3-oxo-4H-1,4-benzothiazine-7-sulfonamide has a molecular weight of 300.41 g/mol, XLogP of 1.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-oxo-4H-1,4-benzothiazine-7-sulfonamide is sourced from PubChem (CID 126458806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).