2-methyl-N-[(2-methyl-3-nitrophenyl)methyl]-1H-imidazole-5-sulfonamide

C12H14N4O4S — CID 103113051

IUPAC2-methyl-N-[(2-methyl-3-nitrophenyl)methyl]-1H-imidazole-5-sulfonamide
SMILESCc1ncc(S(=O)(=O)NCc2cccc([N+](=O)[O-])c2C)[nH]1
InChIInChI=1S/C12H14N4O4S/c1-8-10(4-3-5-11(8)16(17)18)6-14-21(19,20)12-7-13-9(2)15-12/h3-5,7,14H,6H2,1-2H3,(H,13,15)
InChIKeyAWKCFSXRLWTLDB-UHFFFAOYSA-N
MW310.34 g/mol
LogP1.41
Rot. Bonds5

About 2-methyl-N-[(2-methyl-3-nitrophenyl)methyl]-1H-imidazole-5-sulfonamide

2-methyl-N-[(2-methyl-3-nitrophenyl)methyl]-1H-imidazole-5-sulfonamide (PubChem CID 103113051) has the molecular formula C12H14N4O4S and a molecular weight of 310.34 g/mol. Its IUPAC name is 2-methyl-N-[(2-methyl-3-nitrophenyl)methyl]-1H-imidazole-5-sulfonamide.

Molecular Properties

Compound Name2-methyl-N-[(2-methyl-3-nitrophenyl)methyl]-1H-imidazole-5-sulfonamide
PubChem CID103113051
Molecular FormulaC12H14N4O4S
Molecular Weight310.34 g/mol
Exact Mass310.07
IUPAC Name2-methyl-N-[(2-methyl-3-nitrophenyl)methyl]-1H-imidazole-5-sulfonamide
SMILESCc1ncc(S(=O)(=O)NCc2cccc([N+](=O)[O-])c2C)[nH]1
InChIInChI=1S/C12H14N4O4S/c1-8-10(4-3-5-11(8)16(17)18)6-14-21(19,20)12-7-13-9(2)15-12/h3-5,7,14H,6H2,1-2H3,(H,13,15)
InChIKeyAWKCFSXRLWTLDB-UHFFFAOYSA-N
XLogP1.41
TPSA117.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.34
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2-methyl-N-[(2-methyl-3-nitrophenyl)methyl]-1H-imidazole-5-sulfonamide?
The IUPAC name of 2-methyl-N-[(2-methyl-3-nitrophenyl)methyl]-1H-imidazole-5-sulfonamide (CID 103113051) is 2-methyl-N-[(2-methyl-3-nitrophenyl)methyl]-1H-imidazole-5-sulfonamide.
What is the SMILES notation for 2-methyl-N-[(2-methyl-3-nitrophenyl)methyl]-1H-imidazole-5-sulfonamide?
The canonical SMILES for 2-methyl-N-[(2-methyl-3-nitrophenyl)methyl]-1H-imidazole-5-sulfonamide is Cc1ncc(S(=O)(=O)NCc2cccc([N+](=O)[O-])c2C)[nH]1.
What is the InChIKey of 2-methyl-N-[(2-methyl-3-nitrophenyl)methyl]-1H-imidazole-5-sulfonamide?
The InChIKey is AWKCFSXRLWTLDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O4S/c1-8-10(4-3-5-11(8)16(17)18)6-14-21(19,20)12-7-13-9(2)15-12/h3-5,7,14H,6H2,1-2H3,(H,13,15).
What are the key properties of 2-methyl-N-[(2-methyl-3-nitrophenyl)methyl]-1H-imidazole-5-sulfonamide?
2-methyl-N-[(2-methyl-3-nitrophenyl)methyl]-1H-imidazole-5-sulfonamide has a molecular weight of 310.34 g/mol, XLogP of 1.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(2-methyl-3-nitrophenyl)methyl]-1H-imidazole-5-sulfonamide is sourced from PubChem (CID 103113051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).