N-[4-(2-methyl-4-nitroimidazol-1-yl)sulfonylphenyl]acetamide

C12H12N4O5S — CID 42644916

IUPACN-[4-(2-methyl-4-nitroimidazol-1-yl)sulfonylphenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)n2cc([N+](=O)[O-])nc2C)cc1
InChIInChI=1S/C12H12N4O5S/c1-8-13-12(16(18)19)7-15(8)22(20,21)11-5-3-10(4-6-11)14-9(2)17/h3-7H,1-2H3,(H,14,17)
InChIKeyPENOFEXKFAWIFY-UHFFFAOYSA-N
MW324.32 g/mol
LogP1.30
Rot. Bonds4

About N-[4-(2-methyl-4-nitroimidazol-1-yl)sulfonylphenyl]acetamide

N-[4-(2-methyl-4-nitroimidazol-1-yl)sulfonylphenyl]acetamide (PubChem CID 42644916) has the molecular formula C12H12N4O5S and a molecular weight of 324.32 g/mol. Its IUPAC name is N-[4-(2-methyl-4-nitroimidazol-1-yl)sulfonylphenyl]acetamide.

Molecular Properties

Compound NameN-[4-(2-methyl-4-nitroimidazol-1-yl)sulfonylphenyl]acetamide
PubChem CID42644916
Molecular FormulaC12H12N4O5S
Molecular Weight324.32 g/mol
Exact Mass324.05
IUPAC NameN-[4-(2-methyl-4-nitroimidazol-1-yl)sulfonylphenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)n2cc([N+](=O)[O-])nc2C)cc1
InChIInChI=1S/C12H12N4O5S/c1-8-13-12(16(18)19)7-15(8)22(20,21)11-5-3-10(4-6-11)14-9(2)17/h3-7H,1-2H3,(H,14,17)
InChIKeyPENOFEXKFAWIFY-UHFFFAOYSA-N
XLogP1.30
TPSA124.20 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 ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2-methyl-4-nitroimidazol-1-yl)sulfonylphenyl]acetamide?
The IUPAC name of N-[4-(2-methyl-4-nitroimidazol-1-yl)sulfonylphenyl]acetamide (CID 42644916) is N-[4-(2-methyl-4-nitroimidazol-1-yl)sulfonylphenyl]acetamide.
What is the SMILES notation for N-[4-(2-methyl-4-nitroimidazol-1-yl)sulfonylphenyl]acetamide?
The canonical SMILES for N-[4-(2-methyl-4-nitroimidazol-1-yl)sulfonylphenyl]acetamide is CC(=O)Nc1ccc(S(=O)(=O)n2cc([N+](=O)[O-])nc2C)cc1.
What is the InChIKey of N-[4-(2-methyl-4-nitroimidazol-1-yl)sulfonylphenyl]acetamide?
The InChIKey is PENOFEXKFAWIFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O5S/c1-8-13-12(16(18)19)7-15(8)22(20,21)11-5-3-10(4-6-11)14-9(2)17/h3-7H,1-2H3,(H,14,17).
What are the key properties of N-[4-(2-methyl-4-nitroimidazol-1-yl)sulfonylphenyl]acetamide?
N-[4-(2-methyl-4-nitroimidazol-1-yl)sulfonylphenyl]acetamide has a molecular weight of 324.32 g/mol, XLogP of 1.30, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-methyl-4-nitroimidazol-1-yl)sulfonylphenyl]acetamide is sourced from PubChem (CID 42644916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).