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

C14H21Cl2F4N3O2S — CID 120706377

IUPAC3-fluoro-N-(3-piperazin-1-ylpropyl)-4-(trifluoromethyl)benzenesulfonamide;dihydrochloride
SMILESCl.Cl.O=S(=O)(NCCCN1CCNCC1)c1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C14H19F4N3O2S.2ClH/c15-13-10-11(2-3-12(13)14(16,17)18)24(22,23)20-4-1-7-21-8-5-19-6-9-21;;/h2-3,10,19-20H,1,4-9H2;2*1H
InChIKeyWBJQQJTUKFRLBD-UHFFFAOYSA-N
MW442.31 g/mol
LogP2.26
Rot. Bonds6

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

3-fluoro-N-(3-piperazin-1-ylpropyl)-4-(trifluoromethyl)benzenesulfonamide;dihydrochloride (PubChem CID 120706377) has the molecular formula C14H21Cl2F4N3O2S and a molecular weight of 442.31 g/mol. Its IUPAC name is 3-fluoro-N-(3-piperazin-1-ylpropyl)-4-(trifluoromethyl)benzenesulfonamide;dihydrochloride.

Molecular Properties

Compound Name3-fluoro-N-(3-piperazin-1-ylpropyl)-4-(trifluoromethyl)benzenesulfonamide;dihydrochloride
PubChem CID120706377
Molecular FormulaC14H21Cl2F4N3O2S
Molecular Weight442.31 g/mol
Exact Mass441.07
IUPAC Name3-fluoro-N-(3-piperazin-1-ylpropyl)-4-(trifluoromethyl)benzenesulfonamide;dihydrochloride
SMILESCl.Cl.O=S(=O)(NCCCN1CCNCC1)c1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C14H19F4N3O2S.2ClH/c15-13-10-11(2-3-12(13)14(16,17)18)24(22,23)20-4-1-7-21-8-5-19-6-9-21;;/h2-3,10,19-20H,1,4-9H2;2*1H
InChIKeyWBJQQJTUKFRLBD-UHFFFAOYSA-N
XLogP2.26
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.31
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-N-(3-piperazin-1-ylpropyl)-4-(trifluoromethyl)benzenesulfonamide
CID 120706378
3-fluoro-4-methyl-N-(3-piperazin-1-ylpropyl)benzenesulfonamide
CID 43607069
4-chloro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide
CID 43443247
N-(3-piperazin-1-ylpropyl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide;dihydrochloride
CID 119994834
N-(2-piperazin-1-ylethyl)-4-(trifluoromethyl)benzenesulfonamide
CID 119966218
4-iodo-N-(3-piperazin-1-ylpropyl)benzenesulfonamide
CID 43607064
4-fluoro-3,5-dimethyl-N-(3-piperazin-1-ylpropyl)benzenesulfonamide
CID 119994706
4-nitro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide;dihydrochloride
CID 119994818
3-fluoro-4-methoxy-5-nitro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide;dihydrochloride
CID 120706451
3-cyano-N-(3-piperazin-1-ylpropyl)benzenesulfonamide;dihydrochloride
CID 119994501
2-methyl-5-(3-piperazin-1-ylpropylsulfamoyl)benzamide;dihydrochloride
CID 119994544
4-(difluoromethoxy)-3-fluoro-N-(2-piperazin-1-ylethyl)benzenesulfonamide
CID 120874605

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-(3-piperazin-1-ylpropyl)-4-(trifluoromethyl)benzenesulfonamide;dihydrochloride?
The IUPAC name of 3-fluoro-N-(3-piperazin-1-ylpropyl)-4-(trifluoromethyl)benzenesulfonamide;dihydrochloride (CID 120706377) is 3-fluoro-N-(3-piperazin-1-ylpropyl)-4-(trifluoromethyl)benzenesulfonamide;dihydrochloride.
What is the SMILES notation for 3-fluoro-N-(3-piperazin-1-ylpropyl)-4-(trifluoromethyl)benzenesulfonamide;dihydrochloride?
The canonical SMILES for 3-fluoro-N-(3-piperazin-1-ylpropyl)-4-(trifluoromethyl)benzenesulfonamide;dihydrochloride is Cl.Cl.O=S(=O)(NCCCN1CCNCC1)c1ccc(C(F)(F)F)c(F)c1.
What is the InChIKey of 3-fluoro-N-(3-piperazin-1-ylpropyl)-4-(trifluoromethyl)benzenesulfonamide;dihydrochloride?
The InChIKey is WBJQQJTUKFRLBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F4N3O2S.2ClH/c15-13-10-11(2-3-12(13)14(16,17)18)24(22,23)20-4-1-7-21-8-5-19-6-9-21;;/h2-3,10,19-20H,1,4-9H2;2*1H.
What are the key properties of 3-fluoro-N-(3-piperazin-1-ylpropyl)-4-(trifluoromethyl)benzenesulfonamide;dihydrochloride?
3-fluoro-N-(3-piperazin-1-ylpropyl)-4-(trifluoromethyl)benzenesulfonamide;dihydrochloride has a molecular weight of 442.31 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-(3-piperazin-1-ylpropyl)-4-(trifluoromethyl)benzenesulfonamide;dihydrochloride is sourced from PubChem (CID 120706377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).