4-methoxy-N-methyl-3-nitro-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;hydrochloride

C14H21ClN4O6S — CID 119967593

IUPAC4-methoxy-N-methyl-3-nitro-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;hydrochloride
SMILESCOc1ccc(S(=O)(=O)N(C)CC(=O)N2CCNCC2)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C14H20N4O6S.ClH/c1-16(10-14(19)17-7-5-15-6-8-17)25(22,23)11-3-4-13(24-2)12(9-11)18(20)21;/h3-4,9,15H,5-8,10H2,1-2H3;1H
InChIKeyNNDFYQBIKNZXSX-UHFFFAOYSA-N
MW408.86 g/mol
LogP0.08
Rot. Bonds6

About 4-methoxy-N-methyl-3-nitro-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;hydrochloride

4-methoxy-N-methyl-3-nitro-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;hydrochloride (PubChem CID 119967593) has the molecular formula C14H21ClN4O6S and a molecular weight of 408.86 g/mol. Its IUPAC name is 4-methoxy-N-methyl-3-nitro-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name4-methoxy-N-methyl-3-nitro-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;hydrochloride
PubChem CID119967593
Molecular FormulaC14H21ClN4O6S
Molecular Weight408.86 g/mol
Exact Mass408.09
IUPAC Name4-methoxy-N-methyl-3-nitro-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;hydrochloride
SMILESCOc1ccc(S(=O)(=O)N(C)CC(=O)N2CCNCC2)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C14H20N4O6S.ClH/c1-16(10-14(19)17-7-5-15-6-8-17)25(22,23)11-3-4-13(24-2)12(9-11)18(20)21;/h3-4,9,15H,5-8,10H2,1-2H3;1H
InChIKeyNNDFYQBIKNZXSX-UHFFFAOYSA-N
XLogP0.08
TPSA122.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.86
LogP ≤ 50.08
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 4-methoxy-N-methyl-3-nitro-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;hydrochloride with MolForge

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

Launch Full Analysis

Related Compounds

2-methoxy-5-[methyl-(2-oxo-2-piperazin-1-ylethyl)sulfamoyl]benzamide;hydrochloride
CID 119967340
4-methoxy-N-methyl-3-nitro-N-(2-oxo-2-piperazin-1-ylethyl)benzamide
CID 119454862
N,3-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)-4-propan-2-yloxybenzenesulfonamide;hydrochloride
CID 119967344
N,2-dimethyl-5-nitro-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;hydrochloride
CID 119967320
4-bromo-N,3-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;hydrochloride
CID 119967420
methyl 4-[methyl-(2-oxo-2-piperazin-1-ylethyl)sulfamoyl]benzoate
CID 119967426
4-iodo-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 61018949
N-(2-hydroxypropyl)-4-methoxy-N-methyl-3-nitrobenzenesulfonamide
CID 62333715
3,4-dimethoxy-N-(2-methylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 50788439
3-chloro-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 61018552
N-(2-chloroethyl)-4-methoxy-N-methyl-3-nitrobenzenesulfonamide
CID 106441904
3,5-dichloro-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 119967371

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-methyl-3-nitro-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;hydrochloride?
The IUPAC name of 4-methoxy-N-methyl-3-nitro-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;hydrochloride (CID 119967593) is 4-methoxy-N-methyl-3-nitro-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;hydrochloride.
What is the SMILES notation for 4-methoxy-N-methyl-3-nitro-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;hydrochloride?
The canonical SMILES for 4-methoxy-N-methyl-3-nitro-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;hydrochloride is COc1ccc(S(=O)(=O)N(C)CC(=O)N2CCNCC2)cc1[N+](=O)[O-].Cl.
What is the InChIKey of 4-methoxy-N-methyl-3-nitro-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;hydrochloride?
The InChIKey is NNDFYQBIKNZXSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O6S.ClH/c1-16(10-14(19)17-7-5-15-6-8-17)25(22,23)11-3-4-13(24-2)12(9-11)18(20)21;/h3-4,9,15H,5-8,10H2,1-2H3;1H.
What are the key properties of 4-methoxy-N-methyl-3-nitro-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;hydrochloride?
4-methoxy-N-methyl-3-nitro-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;hydrochloride has a molecular weight of 408.86 g/mol, XLogP of 0.08, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-methyl-3-nitro-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;hydrochloride is sourced from PubChem (CID 119967593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).