2-(2-methyl-5-nitroimidazol-1-yl)ethanesulfonamide

C6H10N4O4S — CID 164627370

IUPAC2-(2-methyl-5-nitroimidazol-1-yl)ethanesulfonamide
SMILESCc1ncc([N+](=O)[O-])n1CCS(N)(=O)=O
InChIInChI=1S/C6H10N4O4S/c1-5-8-4-6(10(11)12)9(5)2-3-15(7,13)14/h4H,2-3H2,1H3,(H2,7,13,14)
InChIKeyHPDMRPQONKGFDR-UHFFFAOYSA-N
MW234.24 g/mol
LogP-0.61
Rot. Bonds4

About 2-(2-methyl-5-nitroimidazol-1-yl)ethanesulfonamide

2-(2-methyl-5-nitroimidazol-1-yl)ethanesulfonamide (PubChem CID 164627370) has the molecular formula C6H10N4O4S and a molecular weight of 234.24 g/mol. Its IUPAC name is 2-(2-methyl-5-nitroimidazol-1-yl)ethanesulfonamide.

Molecular Properties

Compound Name2-(2-methyl-5-nitroimidazol-1-yl)ethanesulfonamide
PubChem CID164627370
Molecular FormulaC6H10N4O4S
Molecular Weight234.24 g/mol
Exact Mass234.04
IUPAC Name2-(2-methyl-5-nitroimidazol-1-yl)ethanesulfonamide
SMILESCc1ncc([N+](=O)[O-])n1CCS(N)(=O)=O
InChIInChI=1S/C6H10N4O4S/c1-5-8-4-6(10(11)12)9(5)2-3-15(7,13)14/h4H,2-3H2,1H3,(H2,7,13,14)
InChIKeyHPDMRPQONKGFDR-UHFFFAOYSA-N
XLogP-0.61
TPSA121.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.24
LogP ≤ 5-0.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(2-methyl-5-nitroimidazol-1-yl)ethanesulfonamide?
The IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)ethanesulfonamide (CID 164627370) is 2-(2-methyl-5-nitroimidazol-1-yl)ethanesulfonamide.
What is the SMILES notation for 2-(2-methyl-5-nitroimidazol-1-yl)ethanesulfonamide?
The canonical SMILES for 2-(2-methyl-5-nitroimidazol-1-yl)ethanesulfonamide is Cc1ncc([N+](=O)[O-])n1CCS(N)(=O)=O.
What is the InChIKey of 2-(2-methyl-5-nitroimidazol-1-yl)ethanesulfonamide?
The InChIKey is HPDMRPQONKGFDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N4O4S/c1-5-8-4-6(10(11)12)9(5)2-3-15(7,13)14/h4H,2-3H2,1H3,(H2,7,13,14).
What are the key properties of 2-(2-methyl-5-nitroimidazol-1-yl)ethanesulfonamide?
2-(2-methyl-5-nitroimidazol-1-yl)ethanesulfonamide has a molecular weight of 234.24 g/mol, XLogP of -0.61, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-5-nitroimidazol-1-yl)ethanesulfonamide is sourced from PubChem (CID 164627370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).