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

C12H21N5O4S — CID 73331788

IUPAC2-(2-methyl-5-nitroimidazol-1-yl)-N-(2-pyrrolidin-1-ylethyl)ethanesulfonamide
SMILESCc1ncc([N+](=O)[O-])n1CCS(=O)(=O)NCCN1CCCC1
InChIInChI=1S/C12H21N5O4S/c1-11-13-10-12(17(18)19)16(11)8-9-22(20,21)14-4-7-15-5-2-3-6-15/h10,14H,2-9H2,1H3
InChIKeyDDPPCZPSGKVCMB-UHFFFAOYSA-N
MW331.40 g/mol
LogP0.11
Rot. Bonds8

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

2-(2-methyl-5-nitroimidazol-1-yl)-N-(2-pyrrolidin-1-ylethyl)ethanesulfonamide (PubChem CID 73331788) has the molecular formula C12H21N5O4S and a molecular weight of 331.40 g/mol. Its IUPAC name is 2-(2-methyl-5-nitroimidazol-1-yl)-N-(2-pyrrolidin-1-ylethyl)ethanesulfonamide.

Molecular Properties

Compound Name2-(2-methyl-5-nitroimidazol-1-yl)-N-(2-pyrrolidin-1-ylethyl)ethanesulfonamide
PubChem CID73331788
Molecular FormulaC12H21N5O4S
Molecular Weight331.40 g/mol
Exact Mass331.13
IUPAC Name2-(2-methyl-5-nitroimidazol-1-yl)-N-(2-pyrrolidin-1-ylethyl)ethanesulfonamide
SMILESCc1ncc([N+](=O)[O-])n1CCS(=O)(=O)NCCN1CCCC1
InChIInChI=1S/C12H21N5O4S/c1-11-13-10-12(17(18)19)16(11)8-9-22(20,21)14-4-7-15-5-2-3-6-15/h10,14H,2-9H2,1H3
InChIKeyDDPPCZPSGKVCMB-UHFFFAOYSA-N
XLogP0.11
TPSA110.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 50.11
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'}

Analyze 2-(2-methyl-5-nitroimidazol-1-yl)-N-(2-pyrrolidin-1-ylethyl)ethanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)-N-(2-pyrrolidin-1-ylethyl)ethanesulfonamide?
The IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)-N-(2-pyrrolidin-1-ylethyl)ethanesulfonamide (CID 73331788) is 2-(2-methyl-5-nitroimidazol-1-yl)-N-(2-pyrrolidin-1-ylethyl)ethanesulfonamide.
What is the SMILES notation for 2-(2-methyl-5-nitroimidazol-1-yl)-N-(2-pyrrolidin-1-ylethyl)ethanesulfonamide?
The canonical SMILES for 2-(2-methyl-5-nitroimidazol-1-yl)-N-(2-pyrrolidin-1-ylethyl)ethanesulfonamide is Cc1ncc([N+](=O)[O-])n1CCS(=O)(=O)NCCN1CCCC1.
What is the InChIKey of 2-(2-methyl-5-nitroimidazol-1-yl)-N-(2-pyrrolidin-1-ylethyl)ethanesulfonamide?
The InChIKey is DDPPCZPSGKVCMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O4S/c1-11-13-10-12(17(18)19)16(11)8-9-22(20,21)14-4-7-15-5-2-3-6-15/h10,14H,2-9H2,1H3.
What are the key properties of 2-(2-methyl-5-nitroimidazol-1-yl)-N-(2-pyrrolidin-1-ylethyl)ethanesulfonamide?
2-(2-methyl-5-nitroimidazol-1-yl)-N-(2-pyrrolidin-1-ylethyl)ethanesulfonamide has a molecular weight of 331.40 g/mol, XLogP of 0.11, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-5-nitroimidazol-1-yl)-N-(2-pyrrolidin-1-ylethyl)ethanesulfonamide is sourced from PubChem (CID 73331788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).