4-nitro-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride

C12H20Cl2N4O4S — CID 119966206

IUPAC4-nitro-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride
SMILESCl.Cl.O=[N+]([O-])c1ccc(S(=O)(=O)NCCN2CCNCC2)cc1
InChIInChI=1S/C12H18N4O4S.2ClH/c17-16(18)11-1-3-12(4-2-11)21(19,20)14-7-10-15-8-5-13-6-9-15;;/h1-4,13-14H,5-10H2;2*1H
InChIKeyGQVDQPNDABAQJM-UHFFFAOYSA-N
MW387.29 g/mol
LogP0.62
Rot. Bonds6

About 4-nitro-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride

4-nitro-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride (PubChem CID 119966206) has the molecular formula C12H20Cl2N4O4S and a molecular weight of 387.29 g/mol. Its IUPAC name is 4-nitro-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride.

Molecular Properties

Compound Name4-nitro-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride
PubChem CID119966206
Molecular FormulaC12H20Cl2N4O4S
Molecular Weight387.29 g/mol
Exact Mass386.06
IUPAC Name4-nitro-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride
SMILESCl.Cl.O=[N+]([O-])c1ccc(S(=O)(=O)NCCN2CCNCC2)cc1
InChIInChI=1S/C12H18N4O4S.2ClH/c17-16(18)11-1-3-12(4-2-11)21(19,20)14-7-10-15-8-5-13-6-9-15;;/h1-4,13-14H,5-10H2;2*1H
InChIKeyGQVDQPNDABAQJM-UHFFFAOYSA-N
XLogP0.62
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.29
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-nitro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide;dihydrochloride
CID 119994818
3-[(4-nitrophenyl)sulfonylamino]-N-(2-piperazin-1-ylethyl)propanamide
CID 119445662
3-[(4-nitrophenyl)sulfonylamino]-N-(3-piperazin-1-ylpropyl)propanamide;hydrochloride
CID 119391413
2-methyl-4-nitro-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride
CID 119966622
3-bromo-4-nitro-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride
CID 119966169
4-nitro-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 119400810
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-nitrobenzenesulfonamide
CID 19094007
N-(2-piperazin-1-ylethyl)-4-(trifluoromethyl)benzenesulfonamide
CID 119966218
1-(4-nitrophenyl)-N-(3-piperazin-1-ylpropyl)methanesulfonamide
CID 119994415
3-methoxy-4-nitro-N-(2-piperazin-1-ylethyl)benzenesulfonamide
CID 119966293
4-methoxy-3-nitro-N-(2-piperazin-1-ylethyl)benzenesulfonamide
CID 119966675
3-fluoro-2-nitro-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride
CID 119966171

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride?
The IUPAC name of 4-nitro-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride (CID 119966206) is 4-nitro-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride.
What is the SMILES notation for 4-nitro-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride?
The canonical SMILES for 4-nitro-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride is Cl.Cl.O=[N+]([O-])c1ccc(S(=O)(=O)NCCN2CCNCC2)cc1.
What is the InChIKey of 4-nitro-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride?
The InChIKey is GQVDQPNDABAQJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O4S.2ClH/c17-16(18)11-1-3-12(4-2-11)21(19,20)14-7-10-15-8-5-13-6-9-15;;/h1-4,13-14H,5-10H2;2*1H.
What are the key properties of 4-nitro-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride?
4-nitro-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride has a molecular weight of 387.29 g/mol, XLogP of 0.62, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride is sourced from PubChem (CID 119966206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).