N-butyl-N-methyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide

C13H18N2O4S — CID 22548269

IUPACN-butyl-N-methyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
SMILESCCCCN(C)S(=O)(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C13H18N2O4S/c1-3-4-7-15(2)20(17,18)10-5-6-12-11(8-10)14-13(16)9-19-12/h5-6,8H,3-4,7,9H2,1-2H3,(H,14,16)
InChIKeyZIVNXPJQHFSVKP-UHFFFAOYSA-N
MW298.36 g/mol
LogP1.44
Rot. Bonds5

About N-butyl-N-methyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide

N-butyl-N-methyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide (PubChem CID 22548269) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is N-butyl-N-methyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide.

Molecular Properties

Compound NameN-butyl-N-methyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
PubChem CID22548269
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC NameN-butyl-N-methyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
SMILESCCCCN(C)S(=O)(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C13H18N2O4S/c1-3-4-7-15(2)20(17,18)10-5-6-12-11(8-10)14-13(16)9-19-12/h5-6,8H,3-4,7,9H2,1-2H3,(H,14,16)
InChIKeyZIVNXPJQHFSVKP-UHFFFAOYSA-N
XLogP1.44
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-[(1R)-1-[[butyl(methyl)sulfamoyl]amino]ethyl]-3-oxo-4H-1,4-benzoxazine
CID 34144272
N-methyl-N-(1,2,4-oxadiazol-3-ylmethyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 131931587
N-ethyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 15943400
N-butyl-N-methyl-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 110763786
N-(4-butylphenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 16620678
6-(2-methylpropylsulfonyl)-4H-1,4-benzoxazin-3-one
CID 82355391
N-[3-(ethylamino)propyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 43606655
N-(2-methylpropyl)-3-oxo-N-(2,2,2-trifluoroethyl)-4H-1,4-benzoxazine-6-sulfonamide
CID 51115521
N-(3-oxo-4H-1,4-benzoxazin-6-yl)butane-1-sulfonamide
CID 110778091
N-[(4-chlorophenyl)methyl]-2-[methyl-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]amino]acetamide
CID 22582558
N-[2-(methylamino)ethyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 62658542
6-(4-ethylpiperazin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one
CID 22548280

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-methyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide?
The IUPAC name of N-butyl-N-methyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide (CID 22548269) is N-butyl-N-methyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide.
What is the SMILES notation for N-butyl-N-methyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide?
The canonical SMILES for N-butyl-N-methyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide is CCCCN(C)S(=O)(=O)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of N-butyl-N-methyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide?
The InChIKey is ZIVNXPJQHFSVKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-3-4-7-15(2)20(17,18)10-5-6-12-11(8-10)14-13(16)9-19-12/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-benzoxazine-6-sulfonamide?
N-butyl-N-methyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide has a molecular weight of 298.36 g/mol, XLogP of 1.44, 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-benzoxazine-6-sulfonamide is sourced from PubChem (CID 22548269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).