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

C12H19Cl2FN4O4S — CID 119966171

IUPAC3-fluoro-2-nitro-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride
SMILESCl.Cl.O=[N+]([O-])c1c(F)cccc1S(=O)(=O)NCCN1CCNCC1
InChIInChI=1S/C12H17FN4O4S.2ClH/c13-10-2-1-3-11(12(10)17(18)19)22(20,21)15-6-9-16-7-4-14-5-8-16;;/h1-3,14-15H,4-9H2;2*1H
InChIKeyGCFIMLCUOXCAOW-UHFFFAOYSA-N
MW405.28 g/mol
LogP0.76
Rot. Bonds6

About 3-fluoro-2-nitro-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride

3-fluoro-2-nitro-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride (PubChem CID 119966171) has the molecular formula C12H19Cl2FN4O4S and a molecular weight of 405.28 g/mol. Its IUPAC name is 3-fluoro-2-nitro-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride.

Molecular Properties

Compound Name3-fluoro-2-nitro-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride
PubChem CID119966171
Molecular FormulaC12H19Cl2FN4O4S
Molecular Weight405.28 g/mol
Exact Mass404.05
IUPAC Name3-fluoro-2-nitro-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride
SMILESCl.Cl.O=[N+]([O-])c1c(F)cccc1S(=O)(=O)NCCN1CCNCC1
InChIInChI=1S/C12H17FN4O4S.2ClH/c13-10-2-1-3-11(12(10)17(18)19)22(20,21)15-6-9-16-7-4-14-5-8-16;;/h1-3,14-15H,4-9H2;2*1H
InChIKeyGCFIMLCUOXCAOW-UHFFFAOYSA-N
XLogP0.76
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.28
LogP ≤ 50.76
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

2-fluoro-3-methyl-N-(2-piperazin-1-ylethyl)benzenesulfonamide
CID 120707517
4-nitro-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride
CID 119966206
N-(3,3-dimethylbutyl)-3-fluoro-2-nitrobenzenesulfonamide
CID 47331562
3-amino-2-nitro-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 115993592
2-methyl-4-nitro-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride
CID 119966622
3-fluoro-2-nitro-N-(2-pyrrolidin-2-ylethyl)benzenesulfonamide
CID 114794131
2-methylsulfanyl-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride
CID 120707499
3-bromo-2-chloro-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride
CID 120999791
N-(2-cyclopropylethyl)-3-fluoro-2-nitrobenzenesulfonamide
CID 112695020
3-fluoro-2-nitro-N-(4,4,4-trifluorobutyl)benzenesulfonamide
CID 115663345
N-(2-piperazin-1-ylethyl)-2-(trifluoromethyl)benzenesulfonamide
CID 119966447
2-fluoro-6-methyl-N-(3-piperazin-1-ylpropyl)benzenesulfonamide;dihydrochloride
CID 120706459

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-nitro-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride?
The IUPAC name of 3-fluoro-2-nitro-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride (CID 119966171) is 3-fluoro-2-nitro-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride.
What is the SMILES notation for 3-fluoro-2-nitro-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride?
The canonical SMILES for 3-fluoro-2-nitro-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride is Cl.Cl.O=[N+]([O-])c1c(F)cccc1S(=O)(=O)NCCN1CCNCC1.
What is the InChIKey of 3-fluoro-2-nitro-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride?
The InChIKey is GCFIMLCUOXCAOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN4O4S.2ClH/c13-10-2-1-3-11(12(10)17(18)19)22(20,21)15-6-9-16-7-4-14-5-8-16;;/h1-3,14-15H,4-9H2;2*1H.
What are the key properties of 3-fluoro-2-nitro-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride?
3-fluoro-2-nitro-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride has a molecular weight of 405.28 g/mol, XLogP of 0.76, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-nitro-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride is sourced from PubChem (CID 119966171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).