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

C13H18N2O3S2 — CID 126458718

IUPACN-butyl-N-methyl-3-oxo-4H-1,4-benzothiazine-7-sulfonamide
SMILESCCCCN(C)S(=O)(=O)c1ccc2c(c1)SCC(=O)N2
InChIInChI=1S/C13H18N2O3S2/c1-3-4-7-15(2)20(17,18)10-5-6-11-12(8-10)19-9-13(16)14-11/h5-6,8H,3-4,7,9H2,1-2H3,(H,14,16)
InChIKeyPMSRVHAPUJGYSN-UHFFFAOYSA-N
MW314.43 g/mol
LogP2.15
Rot. Bonds5

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

N-butyl-N-methyl-3-oxo-4H-1,4-benzothiazine-7-sulfonamide (PubChem CID 126458718) has the molecular formula C13H18N2O3S2 and a molecular weight of 314.43 g/mol. Its IUPAC name is N-butyl-N-methyl-3-oxo-4H-1,4-benzothiazine-7-sulfonamide.

Molecular Properties

Compound NameN-butyl-N-methyl-3-oxo-4H-1,4-benzothiazine-7-sulfonamide
PubChem CID126458718
Molecular FormulaC13H18N2O3S2
Molecular Weight314.43 g/mol
Exact Mass314.08
IUPAC NameN-butyl-N-methyl-3-oxo-4H-1,4-benzothiazine-7-sulfonamide
SMILESCCCCN(C)S(=O)(=O)c1ccc2c(c1)SCC(=O)N2
InChIInChI=1S/C13H18N2O3S2/c1-3-4-7-15(2)20(17,18)10-5-6-11-12(8-10)19-9-13(16)14-11/h5-6,8H,3-4,7,9H2,1-2H3,(H,14,16)
InChIKeyPMSRVHAPUJGYSN-UHFFFAOYSA-N
XLogP2.15
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-butyl-N-methyl-3-oxo-4H-1,4-benzothiazine-7-sulfonamide?
The IUPAC name of N-butyl-N-methyl-3-oxo-4H-1,4-benzothiazine-7-sulfonamide (CID 126458718) is N-butyl-N-methyl-3-oxo-4H-1,4-benzothiazine-7-sulfonamide.
What is the SMILES notation for N-butyl-N-methyl-3-oxo-4H-1,4-benzothiazine-7-sulfonamide?
The canonical SMILES for N-butyl-N-methyl-3-oxo-4H-1,4-benzothiazine-7-sulfonamide is CCCCN(C)S(=O)(=O)c1ccc2c(c1)SCC(=O)N2.
What is the InChIKey of N-butyl-N-methyl-3-oxo-4H-1,4-benzothiazine-7-sulfonamide?
The InChIKey is PMSRVHAPUJGYSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S2/c1-3-4-7-15(2)20(17,18)10-5-6-11-12(8-10)19-9-13(16)14-11/h5-6,8H,3-4,7,9H2,1-2H3,(H,14,16).
What are the key properties of N-butyl-N-methyl-3-oxo-4H-1,4-benzothiazine-7-sulfonamide?
N-butyl-N-methyl-3-oxo-4H-1,4-benzothiazine-7-sulfonamide has a molecular weight of 314.43 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-methyl-3-oxo-4H-1,4-benzothiazine-7-sulfonamide is sourced from PubChem (CID 126458718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).