N-[2-(diethylamino)ethyl]-2-(2-methyl-5-nitroimidazol-1-yl)ethanesulfonamide

C12H23N5O4S — CID 73331937

IUPACN-[2-(diethylamino)ethyl]-2-(2-methyl-5-nitroimidazol-1-yl)ethanesulfonamide
SMILESCCN(CC)CCNS(=O)(=O)CCn1c([N+](=O)[O-])cnc1C
InChIInChI=1S/C12H23N5O4S/c1-4-15(5-2)7-6-14-22(20,21)9-8-16-11(3)13-10-12(16)17(18)19/h10,14H,4-9H2,1-3H3
InChIKeyJZQYAIYBWGLBFQ-UHFFFAOYSA-N
MW333.41 g/mol
LogP0.36
Rot. Bonds10

About N-[2-(diethylamino)ethyl]-2-(2-methyl-5-nitroimidazol-1-yl)ethanesulfonamide

N-[2-(diethylamino)ethyl]-2-(2-methyl-5-nitroimidazol-1-yl)ethanesulfonamide (PubChem CID 73331937) has the molecular formula C12H23N5O4S and a molecular weight of 333.41 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-2-(2-methyl-5-nitroimidazol-1-yl)ethanesulfonamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-2-(2-methyl-5-nitroimidazol-1-yl)ethanesulfonamide
PubChem CID73331937
Molecular FormulaC12H23N5O4S
Molecular Weight333.41 g/mol
Exact Mass333.15
IUPAC NameN-[2-(diethylamino)ethyl]-2-(2-methyl-5-nitroimidazol-1-yl)ethanesulfonamide
SMILESCCN(CC)CCNS(=O)(=O)CCn1c([N+](=O)[O-])cnc1C
InChIInChI=1S/C12H23N5O4S/c1-4-15(5-2)7-6-14-22(20,21)9-8-16-11(3)13-10-12(16)17(18)19/h10,14H,4-9H2,1-3H3
InChIKeyJZQYAIYBWGLBFQ-UHFFFAOYSA-N
XLogP0.36
TPSA110.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 50.36
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-[2-(diethylamino)ethyl]-2-(2-methyl-5-nitroimidazol-1-yl)ethanesulfonamide?
The IUPAC name of N-[2-(diethylamino)ethyl]-2-(2-methyl-5-nitroimidazol-1-yl)ethanesulfonamide (CID 73331937) is N-[2-(diethylamino)ethyl]-2-(2-methyl-5-nitroimidazol-1-yl)ethanesulfonamide.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-2-(2-methyl-5-nitroimidazol-1-yl)ethanesulfonamide?
The canonical SMILES for N-[2-(diethylamino)ethyl]-2-(2-methyl-5-nitroimidazol-1-yl)ethanesulfonamide is CCN(CC)CCNS(=O)(=O)CCn1c([N+](=O)[O-])cnc1C.
What is the InChIKey of N-[2-(diethylamino)ethyl]-2-(2-methyl-5-nitroimidazol-1-yl)ethanesulfonamide?
The InChIKey is JZQYAIYBWGLBFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N5O4S/c1-4-15(5-2)7-6-14-22(20,21)9-8-16-11(3)13-10-12(16)17(18)19/h10,14H,4-9H2,1-3H3.
What are the key properties of N-[2-(diethylamino)ethyl]-2-(2-methyl-5-nitroimidazol-1-yl)ethanesulfonamide?
N-[2-(diethylamino)ethyl]-2-(2-methyl-5-nitroimidazol-1-yl)ethanesulfonamide has a molecular weight of 333.41 g/mol, XLogP of 0.36, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-2-(2-methyl-5-nitroimidazol-1-yl)ethanesulfonamide is sourced from PubChem (CID 73331937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).