3-fluoro-4-methoxy-5-nitro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide;dihydrochloride

C14H23Cl2FN4O5S — CID 120706451

IUPAC3-fluoro-4-methoxy-5-nitro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide;dihydrochloride
SMILESCOc1c(F)cc(S(=O)(=O)NCCCN2CCNCC2)cc1[N+](=O)[O-].Cl.Cl
InChIInChI=1S/C14H21FN4O5S.2ClH/c1-24-14-12(15)9-11(10-13(14)19(20)21)25(22,23)17-3-2-6-18-7-4-16-5-8-18;;/h9-10,16-17H,2-8H2,1H3;2*1H
InChIKeySVIXTMHJLHWIFF-UHFFFAOYSA-N
MW449.33 g/mol
LogP1.16
Rot. Bonds8

About 3-fluoro-4-methoxy-5-nitro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide;dihydrochloride

3-fluoro-4-methoxy-5-nitro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide;dihydrochloride (PubChem CID 120706451) has the molecular formula C14H23Cl2FN4O5S and a molecular weight of 449.33 g/mol. Its IUPAC name is 3-fluoro-4-methoxy-5-nitro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide;dihydrochloride.

Molecular Properties

Compound Name3-fluoro-4-methoxy-5-nitro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide;dihydrochloride
PubChem CID120706451
Molecular FormulaC14H23Cl2FN4O5S
Molecular Weight449.33 g/mol
Exact Mass448.08
IUPAC Name3-fluoro-4-methoxy-5-nitro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide;dihydrochloride
SMILESCOc1c(F)cc(S(=O)(=O)NCCCN2CCNCC2)cc1[N+](=O)[O-].Cl.Cl
InChIInChI=1S/C14H21FN4O5S.2ClH/c1-24-14-12(15)9-11(10-13(14)19(20)21)25(22,23)17-3-2-6-18-7-4-16-5-8-18;;/h9-10,16-17H,2-8H2,1H3;2*1H
InChIKeySVIXTMHJLHWIFF-UHFFFAOYSA-N
XLogP1.16
TPSA113.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.33
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-methoxy-3-nitro-N-(2-piperazin-1-ylethyl)benzenesulfonamide
CID 119966675
3-fluoro-4-methyl-N-(3-piperazin-1-ylpropyl)benzenesulfonamide
CID 43607069
3,5-dimethoxy-N-(3-piperazin-1-ylpropyl)benzenesulfonamide
CID 119994383
N-[2-(cycloheptylamino)ethyl]-3-fluoro-4-methoxy-5-nitrobenzenesulfonamide;hydrochloride
CID 120711382
3-methoxy-4-nitro-N-(2-piperazin-1-ylethyl)benzenesulfonamide
CID 119966293
4-nitro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide;dihydrochloride
CID 119994818
4-fluoro-3,5-dimethyl-N-(3-piperazin-1-ylpropyl)benzenesulfonamide
CID 119994706
3-fluoro-4-methoxy-5-nitro-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride
CID 120707908
3-fluoro-N-(3-piperazin-1-ylpropyl)-4-(trifluoromethyl)benzenesulfonamide;dihydrochloride
CID 120706377
4-chloro-2-nitro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide
CID 119994560
3-bromo-4-nitro-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride
CID 119966169
3-fluoro-N-(3-piperazin-1-ylpropyl)-4-(trifluoromethyl)benzenesulfonamide
CID 120706378

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methoxy-5-nitro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide;dihydrochloride?
The IUPAC name of 3-fluoro-4-methoxy-5-nitro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide;dihydrochloride (CID 120706451) is 3-fluoro-4-methoxy-5-nitro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide;dihydrochloride.
What is the SMILES notation for 3-fluoro-4-methoxy-5-nitro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide;dihydrochloride?
The canonical SMILES for 3-fluoro-4-methoxy-5-nitro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide;dihydrochloride is COc1c(F)cc(S(=O)(=O)NCCCN2CCNCC2)cc1[N+](=O)[O-].Cl.Cl.
What is the InChIKey of 3-fluoro-4-methoxy-5-nitro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide;dihydrochloride?
The InChIKey is SVIXTMHJLHWIFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN4O5S.2ClH/c1-24-14-12(15)9-11(10-13(14)19(20)21)25(22,23)17-3-2-6-18-7-4-16-5-8-18;;/h9-10,16-17H,2-8H2,1H3;2*1H.
What are the key properties of 3-fluoro-4-methoxy-5-nitro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide;dihydrochloride?
3-fluoro-4-methoxy-5-nitro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide;dihydrochloride has a molecular weight of 449.33 g/mol, XLogP of 1.16, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-methoxy-5-nitro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide;dihydrochloride is sourced from PubChem (CID 120706451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).