2-(2-methyl-5-nitroimidazol-1-yl)-N-(3-morpholin-4-ylpropyl)ethanesulfonamide

C13H23N5O5S — CID 73331934

IUPAC2-(2-methyl-5-nitroimidazol-1-yl)-N-(3-morpholin-4-ylpropyl)ethanesulfonamide
SMILESCc1ncc([N+](=O)[O-])n1CCS(=O)(=O)NCCCN1CCOCC1
InChIInChI=1S/C13H23N5O5S/c1-12-14-11-13(18(19)20)17(12)7-10-24(21,22)15-3-2-4-16-5-8-23-9-6-16/h11,15H,2-10H2,1H3
InChIKeyIPPQQJQXLDFKKJ-UHFFFAOYSA-N
MW361.42 g/mol
LogP-0.26
Rot. Bonds9

About 2-(2-methyl-5-nitroimidazol-1-yl)-N-(3-morpholin-4-ylpropyl)ethanesulfonamide

2-(2-methyl-5-nitroimidazol-1-yl)-N-(3-morpholin-4-ylpropyl)ethanesulfonamide (PubChem CID 73331934) has the molecular formula C13H23N5O5S and a molecular weight of 361.42 g/mol. Its IUPAC name is 2-(2-methyl-5-nitroimidazol-1-yl)-N-(3-morpholin-4-ylpropyl)ethanesulfonamide.

Molecular Properties

Compound Name2-(2-methyl-5-nitroimidazol-1-yl)-N-(3-morpholin-4-ylpropyl)ethanesulfonamide
PubChem CID73331934
Molecular FormulaC13H23N5O5S
Molecular Weight361.42 g/mol
Exact Mass361.14
IUPAC Name2-(2-methyl-5-nitroimidazol-1-yl)-N-(3-morpholin-4-ylpropyl)ethanesulfonamide
SMILESCc1ncc([N+](=O)[O-])n1CCS(=O)(=O)NCCCN1CCOCC1
InChIInChI=1S/C13H23N5O5S/c1-12-14-11-13(18(19)20)17(12)7-10-24(21,22)15-3-2-4-16-5-8-23-9-6-16/h11,15H,2-10H2,1H3
InChIKeyIPPQQJQXLDFKKJ-UHFFFAOYSA-N
XLogP-0.26
TPSA119.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 5-0.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(3-morpholin-4-ylpropyl)ethanesulfonamide?
The IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)-N-(3-morpholin-4-ylpropyl)ethanesulfonamide (CID 73331934) is 2-(2-methyl-5-nitroimidazol-1-yl)-N-(3-morpholin-4-ylpropyl)ethanesulfonamide.
What is the SMILES notation for 2-(2-methyl-5-nitroimidazol-1-yl)-N-(3-morpholin-4-ylpropyl)ethanesulfonamide?
The canonical SMILES for 2-(2-methyl-5-nitroimidazol-1-yl)-N-(3-morpholin-4-ylpropyl)ethanesulfonamide is Cc1ncc([N+](=O)[O-])n1CCS(=O)(=O)NCCCN1CCOCC1.
What is the InChIKey of 2-(2-methyl-5-nitroimidazol-1-yl)-N-(3-morpholin-4-ylpropyl)ethanesulfonamide?
The InChIKey is IPPQQJQXLDFKKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5O5S/c1-12-14-11-13(18(19)20)17(12)7-10-24(21,22)15-3-2-4-16-5-8-23-9-6-16/h11,15H,2-10H2,1H3.
What are the key properties of 2-(2-methyl-5-nitroimidazol-1-yl)-N-(3-morpholin-4-ylpropyl)ethanesulfonamide?
2-(2-methyl-5-nitroimidazol-1-yl)-N-(3-morpholin-4-ylpropyl)ethanesulfonamide has a molecular weight of 361.42 g/mol, XLogP of -0.26, 9 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-(3-morpholin-4-ylpropyl)ethanesulfonamide is sourced from PubChem (CID 73331934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).