N-methyl-N-(1,2,4-oxadiazol-3-ylmethyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide

C12H12N4O5S — CID 131931587

IUPACN-methyl-N-(1,2,4-oxadiazol-3-ylmethyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
SMILESCN(Cc1ncon1)S(=O)(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C12H12N4O5S/c1-16(5-11-13-7-21-15-11)22(18,19)8-2-3-10-9(4-8)14-12(17)6-20-10/h2-4,7H,5-6H2,1H3,(H,14,17)
InChIKeyIQYSIGXOJDLDFB-UHFFFAOYSA-N
MW324.32 g/mol
LogP0.22
Rot. Bonds4

About N-methyl-N-(1,2,4-oxadiazol-3-ylmethyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide

N-methyl-N-(1,2,4-oxadiazol-3-ylmethyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide (PubChem CID 131931587) has the molecular formula C12H12N4O5S and a molecular weight of 324.32 g/mol. Its IUPAC name is N-methyl-N-(1,2,4-oxadiazol-3-ylmethyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide.

Molecular Properties

Compound NameN-methyl-N-(1,2,4-oxadiazol-3-ylmethyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
PubChem CID131931587
Molecular FormulaC12H12N4O5S
Molecular Weight324.32 g/mol
Exact Mass324.05
IUPAC NameN-methyl-N-(1,2,4-oxadiazol-3-ylmethyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
SMILESCN(Cc1ncon1)S(=O)(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C12H12N4O5S/c1-16(5-11-13-7-21-15-11)22(18,19)8-2-3-10-9(4-8)14-12(17)6-20-10/h2-4,7H,5-6H2,1H3,(H,14,17)
InChIKeyIQYSIGXOJDLDFB-UHFFFAOYSA-N
XLogP0.22
TPSA114.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.32
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-methyl-N-(1,2,4-oxadiazol-3-ylmethyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide with MolForge

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Related Compounds

N-butyl-N-methyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 22548269
6-[1-[2-(1,2,4-oxadiazol-3-yl)ethylamino]ethyl]-4H-1,4-benzoxazin-3-one
CID 106396189
6-(2-methylpropylsulfonyl)-4H-1,4-benzoxazin-3-one
CID 82355391
N-ethyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 15943400
N-(2-methoxyphenyl)-2-[methyl-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]amino]acetamide
CID 22582533
N-(2-methylpropyl)-3-oxo-N-(2,2,2-trifluoroethyl)-4H-1,4-benzoxazine-6-sulfonamide
CID 51115521
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
2-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]acetonitrile
CID 116853722
6-[(4-methylphenyl)methylsulfonyl]-4H-1,4-benzoxazin-3-one
CID 158102171
N-(3-methoxypropyl)-3-oxo-N-(pyridin-2-ylmethyl)-4H-1,4-benzoxazine-6-sulfonamide
CID 46962934

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(1,2,4-oxadiazol-3-ylmethyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide?
The IUPAC name of N-methyl-N-(1,2,4-oxadiazol-3-ylmethyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide (CID 131931587) is N-methyl-N-(1,2,4-oxadiazol-3-ylmethyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide.
What is the SMILES notation for N-methyl-N-(1,2,4-oxadiazol-3-ylmethyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide?
The canonical SMILES for N-methyl-N-(1,2,4-oxadiazol-3-ylmethyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide is CN(Cc1ncon1)S(=O)(=O)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of N-methyl-N-(1,2,4-oxadiazol-3-ylmethyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide?
The InChIKey is IQYSIGXOJDLDFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O5S/c1-16(5-11-13-7-21-15-11)22(18,19)8-2-3-10-9(4-8)14-12(17)6-20-10/h2-4,7H,5-6H2,1H3,(H,14,17).
What are the key properties of N-methyl-N-(1,2,4-oxadiazol-3-ylmethyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide?
N-methyl-N-(1,2,4-oxadiazol-3-ylmethyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide has a molecular weight of 324.32 g/mol, XLogP of 0.22, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(1,2,4-oxadiazol-3-ylmethyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide is sourced from PubChem (CID 131931587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).