1-[(4-methoxyphenyl)methyl]-2-methyl-5-nitroimidazole-4-sulfonamide

C12H14N4O5S — CID 151093949

IUPAC1-[(4-methoxyphenyl)methyl]-2-methyl-5-nitroimidazole-4-sulfonamide
SMILESCOc1ccc(Cn2c(C)nc(S(N)(=O)=O)c2[N+](=O)[O-])cc1
InChIInChI=1S/C12H14N4O5S/c1-8-14-11(22(13,19)20)12(16(17)18)15(8)7-9-3-5-10(21-2)6-4-9/h3-6H,7H2,1-2H3,(H2,13,19,20)
InChIKeyMMSDLVAHJNDQHB-UHFFFAOYSA-N
MW326.33 g/mol
LogP0.80
Rot. Bonds5

About 1-[(4-methoxyphenyl)methyl]-2-methyl-5-nitroimidazole-4-sulfonamide

1-[(4-methoxyphenyl)methyl]-2-methyl-5-nitroimidazole-4-sulfonamide (PubChem CID 151093949) has the molecular formula C12H14N4O5S and a molecular weight of 326.33 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-2-methyl-5-nitroimidazole-4-sulfonamide.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-2-methyl-5-nitroimidazole-4-sulfonamide
PubChem CID151093949
Molecular FormulaC12H14N4O5S
Molecular Weight326.33 g/mol
Exact Mass326.07
IUPAC Name1-[(4-methoxyphenyl)methyl]-2-methyl-5-nitroimidazole-4-sulfonamide
SMILESCOc1ccc(Cn2c(C)nc(S(N)(=O)=O)c2[N+](=O)[O-])cc1
InChIInChI=1S/C12H14N4O5S/c1-8-14-11(22(13,19)20)12(16(17)18)15(8)7-9-3-5-10(21-2)6-4-9/h3-6H,7H2,1-2H3,(H2,13,19,20)
InChIKeyMMSDLVAHJNDQHB-UHFFFAOYSA-N
XLogP0.80
TPSA130.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.33
LogP ≤ 50.80
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 1-[(4-methoxyphenyl)methyl]-2-methyl-5-nitroimidazole-4-sulfonamide?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-2-methyl-5-nitroimidazole-4-sulfonamide (CID 151093949) is 1-[(4-methoxyphenyl)methyl]-2-methyl-5-nitroimidazole-4-sulfonamide.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-2-methyl-5-nitroimidazole-4-sulfonamide?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-2-methyl-5-nitroimidazole-4-sulfonamide is COc1ccc(Cn2c(C)nc(S(N)(=O)=O)c2[N+](=O)[O-])cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-2-methyl-5-nitroimidazole-4-sulfonamide?
The InChIKey is MMSDLVAHJNDQHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O5S/c1-8-14-11(22(13,19)20)12(16(17)18)15(8)7-9-3-5-10(21-2)6-4-9/h3-6H,7H2,1-2H3,(H2,13,19,20).
What are the key properties of 1-[(4-methoxyphenyl)methyl]-2-methyl-5-nitroimidazole-4-sulfonamide?
1-[(4-methoxyphenyl)methyl]-2-methyl-5-nitroimidazole-4-sulfonamide has a molecular weight of 326.33 g/mol, XLogP of 0.80, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-2-methyl-5-nitroimidazole-4-sulfonamide is sourced from PubChem (CID 151093949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).