2-(2-methyl-5-nitroimidazol-1-yl)-N-(2-morpholin-4-ylethyl)ethanesulfonamide

C12H21N5O5S — CID 73331790

IUPAC2-(2-methyl-5-nitroimidazol-1-yl)-N-(2-morpholin-4-ylethyl)ethanesulfonamide
SMILESCc1ncc([N+](=O)[O-])n1CCS(=O)(=O)NCCN1CCOCC1
InChIInChI=1S/C12H21N5O5S/c1-11-13-10-12(17(18)19)16(11)6-9-23(20,21)14-2-3-15-4-7-22-8-5-15/h10,14H,2-9H2,1H3
InChIKeyDNRNCAMNAGJEMG-UHFFFAOYSA-N
MW347.40 g/mol
LogP-0.65
Rot. Bonds8

About 2-(2-methyl-5-nitroimidazol-1-yl)-N-(2-morpholin-4-ylethyl)ethanesulfonamide

2-(2-methyl-5-nitroimidazol-1-yl)-N-(2-morpholin-4-ylethyl)ethanesulfonamide (PubChem CID 73331790) has the molecular formula C12H21N5O5S and a molecular weight of 347.40 g/mol. Its IUPAC name is 2-(2-methyl-5-nitroimidazol-1-yl)-N-(2-morpholin-4-ylethyl)ethanesulfonamide.

Molecular Properties

Compound Name2-(2-methyl-5-nitroimidazol-1-yl)-N-(2-morpholin-4-ylethyl)ethanesulfonamide
PubChem CID73331790
Molecular FormulaC12H21N5O5S
Molecular Weight347.40 g/mol
Exact Mass347.13
IUPAC Name2-(2-methyl-5-nitroimidazol-1-yl)-N-(2-morpholin-4-ylethyl)ethanesulfonamide
SMILESCc1ncc([N+](=O)[O-])n1CCS(=O)(=O)NCCN1CCOCC1
InChIInChI=1S/C12H21N5O5S/c1-11-13-10-12(17(18)19)16(11)6-9-23(20,21)14-2-3-15-4-7-22-8-5-15/h10,14H,2-9H2,1H3
InChIKeyDNRNCAMNAGJEMG-UHFFFAOYSA-N
XLogP-0.65
TPSA119.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 5-0.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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)-N-(2-morpholin-4-ylethyl)ethanesulfonamide?
The IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)-N-(2-morpholin-4-ylethyl)ethanesulfonamide (CID 73331790) is 2-(2-methyl-5-nitroimidazol-1-yl)-N-(2-morpholin-4-ylethyl)ethanesulfonamide.
What is the SMILES notation for 2-(2-methyl-5-nitroimidazol-1-yl)-N-(2-morpholin-4-ylethyl)ethanesulfonamide?
The canonical SMILES for 2-(2-methyl-5-nitroimidazol-1-yl)-N-(2-morpholin-4-ylethyl)ethanesulfonamide is Cc1ncc([N+](=O)[O-])n1CCS(=O)(=O)NCCN1CCOCC1.
What is the InChIKey of 2-(2-methyl-5-nitroimidazol-1-yl)-N-(2-morpholin-4-ylethyl)ethanesulfonamide?
The InChIKey is DNRNCAMNAGJEMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O5S/c1-11-13-10-12(17(18)19)16(11)6-9-23(20,21)14-2-3-15-4-7-22-8-5-15/h10,14H,2-9H2,1H3.
What are the key properties of 2-(2-methyl-5-nitroimidazol-1-yl)-N-(2-morpholin-4-ylethyl)ethanesulfonamide?
2-(2-methyl-5-nitroimidazol-1-yl)-N-(2-morpholin-4-ylethyl)ethanesulfonamide has a molecular weight of 347.40 g/mol, XLogP of -0.65, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-5-nitroimidazol-1-yl)-N-(2-morpholin-4-ylethyl)ethanesulfonamide is sourced from PubChem (CID 73331790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).