3-methoxy-4-nitro-N-(2-piperazin-1-ylethyl)benzenesulfonamide

C13H20N4O5S — CID 119966293

IUPAC3-methoxy-4-nitro-N-(2-piperazin-1-ylethyl)benzenesulfonamide
SMILESCOc1cc(S(=O)(=O)NCCN2CCNCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H20N4O5S/c1-22-13-10-11(2-3-12(13)17(18)19)23(20,21)15-6-9-16-7-4-14-5-8-16/h2-3,10,14-15H,4-9H2,1H3
InChIKeyDEDXRXMMFWJOHR-UHFFFAOYSA-N
MW344.39 g/mol
LogP-0.21
Rot. Bonds7

About 3-methoxy-4-nitro-N-(2-piperazin-1-ylethyl)benzenesulfonamide

3-methoxy-4-nitro-N-(2-piperazin-1-ylethyl)benzenesulfonamide (PubChem CID 119966293) has the molecular formula C13H20N4O5S and a molecular weight of 344.39 g/mol. Its IUPAC name is 3-methoxy-4-nitro-N-(2-piperazin-1-ylethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-methoxy-4-nitro-N-(2-piperazin-1-ylethyl)benzenesulfonamide
PubChem CID119966293
Molecular FormulaC13H20N4O5S
Molecular Weight344.39 g/mol
Exact Mass344.12
IUPAC Name3-methoxy-4-nitro-N-(2-piperazin-1-ylethyl)benzenesulfonamide
SMILESCOc1cc(S(=O)(=O)NCCN2CCNCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H20N4O5S/c1-22-13-10-11(2-3-12(13)17(18)19)23(20,21)15-6-9-16-7-4-14-5-8-16/h2-3,10,14-15H,4-9H2,1H3
InChIKeyDEDXRXMMFWJOHR-UHFFFAOYSA-N
XLogP-0.21
TPSA113.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 5-0.21
H-Bond Donors ≤ 52
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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Related Compounds

4-methoxy-3-nitro-N-(2-piperazin-1-ylethyl)benzenesulfonamide
CID 119966675
3-bromo-4-nitro-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride
CID 119966169
2-methoxy-5-methylsulfonyl-N-(2-piperazin-1-ylethyl)benzenesulfonamide
CID 120999802
4-nitro-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride
CID 119966206
N-(2-aminoethyl)-3-methoxy-4-nitrobenzenesulfonamide;hydrochloride
CID 119960042
N-[2-(ethylamino)ethyl]-3-methoxy-4-nitrobenzenesulfonamide
CID 119973555
3-methoxy-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-4-nitrobenzenesulfonamide
CID 120896521
3-fluoro-4-methoxy-5-nitro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide;dihydrochloride
CID 120706451
3-chloro-4-methyl-N-(2-piperazin-1-ylethyl)benzenesulfonamide
CID 119966394
3-methoxy-4-nitro-N-piperidin-4-ylbenzenesulfonamide
CID 119960491
3-bromo-4-chloro-N-(2-piperazin-1-ylethyl)benzenesulfonamide
CID 106606518
4-bromo-3-methyl-N-(2-piperazin-1-ylethyl)benzenesulfonamide
CID 43605186

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-nitro-N-(2-piperazin-1-ylethyl)benzenesulfonamide?
The IUPAC name of 3-methoxy-4-nitro-N-(2-piperazin-1-ylethyl)benzenesulfonamide (CID 119966293) is 3-methoxy-4-nitro-N-(2-piperazin-1-ylethyl)benzenesulfonamide.
What is the SMILES notation for 3-methoxy-4-nitro-N-(2-piperazin-1-ylethyl)benzenesulfonamide?
The canonical SMILES for 3-methoxy-4-nitro-N-(2-piperazin-1-ylethyl)benzenesulfonamide is COc1cc(S(=O)(=O)NCCN2CCNCC2)ccc1[N+](=O)[O-].
What is the InChIKey of 3-methoxy-4-nitro-N-(2-piperazin-1-ylethyl)benzenesulfonamide?
The InChIKey is DEDXRXMMFWJOHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O5S/c1-22-13-10-11(2-3-12(13)17(18)19)23(20,21)15-6-9-16-7-4-14-5-8-16/h2-3,10,14-15H,4-9H2,1H3.
What are the key properties of 3-methoxy-4-nitro-N-(2-piperazin-1-ylethyl)benzenesulfonamide?
3-methoxy-4-nitro-N-(2-piperazin-1-ylethyl)benzenesulfonamide has a molecular weight of 344.39 g/mol, XLogP of -0.21, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-nitro-N-(2-piperazin-1-ylethyl)benzenesulfonamide is sourced from PubChem (CID 119966293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).