N,N-dimethyl-2-[(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)sulfonyl]acetamide

C12H13N3O5S — CID 44561646

IUPACN,N-dimethyl-2-[(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)sulfonyl]acetamide
SMILESCN(C)C(=O)CS(=O)(=O)c1c(-c2ccccc2)no[n+]1[O-]
InChIInChI=1S/C12H13N3O5S/c1-14(2)10(16)8-21(18,19)12-11(13-20-15(12)17)9-6-4-3-5-7-9/h3-7H,8H2,1-2H3
InChIKeyJNKLQZPFTGPCRX-UHFFFAOYSA-N
MW311.32 g/mol
LogP-0.16
Rot. Bonds4

About N,N-dimethyl-2-[(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)sulfonyl]acetamide

N,N-dimethyl-2-[(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)sulfonyl]acetamide (PubChem CID 44561646) has the molecular formula C12H13N3O5S and a molecular weight of 311.32 g/mol. Its IUPAC name is N,N-dimethyl-2-[(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)sulfonyl]acetamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)sulfonyl]acetamide
PubChem CID44561646
Molecular FormulaC12H13N3O5S
Molecular Weight311.32 g/mol
Exact Mass311.06
IUPAC NameN,N-dimethyl-2-[(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)sulfonyl]acetamide
SMILESCN(C)C(=O)CS(=O)(=O)c1c(-c2ccccc2)no[n+]1[O-]
InChIInChI=1S/C12H13N3O5S/c1-14(2)10(16)8-21(18,19)12-11(13-20-15(12)17)9-6-4-3-5-7-9/h3-7H,8H2,1-2H3
InChIKeyJNKLQZPFTGPCRX-UHFFFAOYSA-N
XLogP-0.16
TPSA107.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.32
LogP ≤ 5-0.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)sulfonyl]acetamide?
The IUPAC name of N,N-dimethyl-2-[(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)sulfonyl]acetamide (CID 44561646) is N,N-dimethyl-2-[(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)sulfonyl]acetamide.
What is the SMILES notation for N,N-dimethyl-2-[(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)sulfonyl]acetamide?
The canonical SMILES for N,N-dimethyl-2-[(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)sulfonyl]acetamide is CN(C)C(=O)CS(=O)(=O)c1c(-c2ccccc2)no[n+]1[O-].
What is the InChIKey of N,N-dimethyl-2-[(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)sulfonyl]acetamide?
The InChIKey is JNKLQZPFTGPCRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O5S/c1-14(2)10(16)8-21(18,19)12-11(13-20-15(12)17)9-6-4-3-5-7-9/h3-7H,8H2,1-2H3.
What are the key properties of N,N-dimethyl-2-[(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)sulfonyl]acetamide?
N,N-dimethyl-2-[(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)sulfonyl]acetamide has a molecular weight of 311.32 g/mol, XLogP of -0.16, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)sulfonyl]acetamide is sourced from PubChem (CID 44561646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).