4-nitro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide;dihydrochloride

C13H22Cl2N4O4S — CID 119994818

IUPAC4-nitro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide;dihydrochloride
SMILESCl.Cl.O=[N+]([O-])c1ccc(S(=O)(=O)NCCCN2CCNCC2)cc1
InChIInChI=1S/C13H20N4O4S.2ClH/c18-17(19)12-2-4-13(5-3-12)22(20,21)15-6-1-9-16-10-7-14-8-11-16;;/h2-5,14-15H,1,6-11H2;2*1H
InChIKeyUFALTOQCZKEZCP-UHFFFAOYSA-N
MW401.32 g/mol
LogP1.01
Rot. Bonds7

About 4-nitro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide;dihydrochloride

4-nitro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide;dihydrochloride (PubChem CID 119994818) has the molecular formula C13H22Cl2N4O4S and a molecular weight of 401.32 g/mol. Its IUPAC name is 4-nitro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide;dihydrochloride.

Molecular Properties

Compound Name4-nitro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide;dihydrochloride
PubChem CID119994818
Molecular FormulaC13H22Cl2N4O4S
Molecular Weight401.32 g/mol
Exact Mass400.07
IUPAC Name4-nitro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide;dihydrochloride
SMILESCl.Cl.O=[N+]([O-])c1ccc(S(=O)(=O)NCCCN2CCNCC2)cc1
InChIInChI=1S/C13H20N4O4S.2ClH/c18-17(19)12-2-4-13(5-3-12)22(20,21)15-6-1-9-16-10-7-14-8-11-16;;/h2-5,14-15H,1,6-11H2;2*1H
InChIKeyUFALTOQCZKEZCP-UHFFFAOYSA-N
XLogP1.01
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.32
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

4-nitro-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride
CID 119966206
3-[(4-nitrophenyl)sulfonylamino]-N-(3-piperazin-1-ylpropyl)propanamide;hydrochloride
CID 119391413
1-(4-nitrophenyl)-N-(3-piperazin-1-ylpropyl)methanesulfonamide
CID 119994415
3-[(4-nitrophenyl)sulfonylamino]-N-(2-piperazin-1-ylethyl)propanamide
CID 119445662
4-chloro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide
CID 43443247
4-iodo-N-(3-piperazin-1-ylpropyl)benzenesulfonamide
CID 43607064
2-chloro-4-nitro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide
CID 119994665
4-nitro-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 119400810
2-methyl-4-nitro-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride
CID 119966622
4-nitro-N-[7-[(4-nitrophenyl)sulfonylamino]heptyl]benzenesulfonamide
CID 4258542
3-bromo-4-nitro-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride
CID 119966169
N-(3-piperazin-1-ylpropyl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide;dihydrochloride
CID 119994834

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide;dihydrochloride?
The IUPAC name of 4-nitro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide;dihydrochloride (CID 119994818) is 4-nitro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide;dihydrochloride.
What is the SMILES notation for 4-nitro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide;dihydrochloride?
The canonical SMILES for 4-nitro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide;dihydrochloride is Cl.Cl.O=[N+]([O-])c1ccc(S(=O)(=O)NCCCN2CCNCC2)cc1.
What is the InChIKey of 4-nitro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide;dihydrochloride?
The InChIKey is UFALTOQCZKEZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O4S.2ClH/c18-17(19)12-2-4-13(5-3-12)22(20,21)15-6-1-9-16-10-7-14-8-11-16;;/h2-5,14-15H,1,6-11H2;2*1H.
What are the key properties of 4-nitro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide;dihydrochloride?
4-nitro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide;dihydrochloride has a molecular weight of 401.32 g/mol, XLogP of 1.01, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide;dihydrochloride is sourced from PubChem (CID 119994818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).