N-[2-(2-nitroimidazol-1-yl)ethyl]methanesulfonamide

C6H10N4O4S — CID 72712919

IUPACN-[2-(2-nitroimidazol-1-yl)ethyl]methanesulfonamide
SMILESCS(=O)(=O)NCCn1ccnc1[N+](=O)[O-]
InChIInChI=1S/C6H10N4O4S/c1-15(13,14)8-3-5-9-4-2-7-6(9)10(11)12/h2,4,8H,3,5H2,1H3
InChIKeyKTMBNUUWVQMNEB-UHFFFAOYSA-N
MW234.24 g/mol
LogP-0.66
Rot. Bonds5

About N-[2-(2-nitroimidazol-1-yl)ethyl]methanesulfonamide

N-[2-(2-nitroimidazol-1-yl)ethyl]methanesulfonamide (PubChem CID 72712919) has the molecular formula C6H10N4O4S and a molecular weight of 234.24 g/mol. Its IUPAC name is N-[2-(2-nitroimidazol-1-yl)ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-(2-nitroimidazol-1-yl)ethyl]methanesulfonamide
PubChem CID72712919
Molecular FormulaC6H10N4O4S
Molecular Weight234.24 g/mol
Exact Mass234.04
IUPAC NameN-[2-(2-nitroimidazol-1-yl)ethyl]methanesulfonamide
SMILESCS(=O)(=O)NCCn1ccnc1[N+](=O)[O-]
InChIInChI=1S/C6H10N4O4S/c1-15(13,14)8-3-5-9-4-2-7-6(9)10(11)12/h2,4,8H,3,5H2,1H3
InChIKeyKTMBNUUWVQMNEB-UHFFFAOYSA-N
XLogP-0.66
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.24
LogP ≤ 5-0.66
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 N-[2-(2-nitroimidazol-1-yl)ethyl]methanesulfonamide?
The IUPAC name of N-[2-(2-nitroimidazol-1-yl)ethyl]methanesulfonamide (CID 72712919) is N-[2-(2-nitroimidazol-1-yl)ethyl]methanesulfonamide.
What is the SMILES notation for N-[2-(2-nitroimidazol-1-yl)ethyl]methanesulfonamide?
The canonical SMILES for N-[2-(2-nitroimidazol-1-yl)ethyl]methanesulfonamide is CS(=O)(=O)NCCn1ccnc1[N+](=O)[O-].
What is the InChIKey of N-[2-(2-nitroimidazol-1-yl)ethyl]methanesulfonamide?
The InChIKey is KTMBNUUWVQMNEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N4O4S/c1-15(13,14)8-3-5-9-4-2-7-6(9)10(11)12/h2,4,8H,3,5H2,1H3.
What are the key properties of N-[2-(2-nitroimidazol-1-yl)ethyl]methanesulfonamide?
N-[2-(2-nitroimidazol-1-yl)ethyl]methanesulfonamide has a molecular weight of 234.24 g/mol, XLogP of -0.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-nitroimidazol-1-yl)ethyl]methanesulfonamide is sourced from PubChem (CID 72712919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).