5-fluoro-2-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide;hydrochloride

C14H20ClF4N3O2S — CID 120778621

IUPAC5-fluoro-2-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide;hydrochloride
SMILESCc1ccc(F)cc1S(=O)(=O)NCC(N1CCNCC1)C(F)(F)F.Cl
InChIInChI=1S/C14H19F4N3O2S.ClH/c1-10-2-3-11(15)8-12(10)24(22,23)20-9-13(14(16,17)18)21-6-4-19-5-7-21;/h2-3,8,13,19-20H,4-7,9H2,1H3;1H
InChIKeyYJHNFHVVHMPLET-UHFFFAOYSA-N
MW405.85 g/mol
LogP1.67
Rot. Bonds5

About 5-fluoro-2-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide;hydrochloride

5-fluoro-2-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide;hydrochloride (PubChem CID 120778621) has the molecular formula C14H20ClF4N3O2S and a molecular weight of 405.85 g/mol. Its IUPAC name is 5-fluoro-2-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name5-fluoro-2-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide;hydrochloride
PubChem CID120778621
Molecular FormulaC14H20ClF4N3O2S
Molecular Weight405.85 g/mol
Exact Mass405.09
IUPAC Name5-fluoro-2-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide;hydrochloride
SMILESCc1ccc(F)cc1S(=O)(=O)NCC(N1CCNCC1)C(F)(F)F.Cl
InChIInChI=1S/C14H19F4N3O2S.ClH/c1-10-2-3-11(15)8-12(10)24(22,23)20-9-13(14(16,17)18)21-6-4-19-5-7-21;/h2-3,8,13,19-20H,4-7,9H2,1H3;1H
InChIKeyYJHNFHVVHMPLET-UHFFFAOYSA-N
XLogP1.67
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.85
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,5-difluoro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide
CID 120778544
2,4-dimethyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide
CID 120778792
4-fluoro-2,6-dimethyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide
CID 120778834
3,4-dimethyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide
CID 120778396
2,4,5-trifluoro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide;hydrochloride
CID 120778859
2,3-difluoro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide;hydrochloride
CID 120778813
2,3,4-trifluoro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide
CID 120778702
2-ethyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide;hydrochloride
CID 120778781
4,5-dimethyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)thiophene-2-sulfonamide;hydrochloride
CID 120778349
4-methoxy-3-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide;hydrochloride
CID 120778661
N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide;hydrochloride
CID 120778525
2-methyl-3-nitro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide;hydrochloride
CID 120778853

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide;hydrochloride?
The IUPAC name of 5-fluoro-2-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide;hydrochloride (CID 120778621) is 5-fluoro-2-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide;hydrochloride.
What is the SMILES notation for 5-fluoro-2-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide;hydrochloride?
The canonical SMILES for 5-fluoro-2-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide;hydrochloride is Cc1ccc(F)cc1S(=O)(=O)NCC(N1CCNCC1)C(F)(F)F.Cl.
What is the InChIKey of 5-fluoro-2-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide;hydrochloride?
The InChIKey is YJHNFHVVHMPLET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F4N3O2S.ClH/c1-10-2-3-11(15)8-12(10)24(22,23)20-9-13(14(16,17)18)21-6-4-19-5-7-21;/h2-3,8,13,19-20H,4-7,9H2,1H3;1H.
What are the key properties of 5-fluoro-2-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide;hydrochloride?
5-fluoro-2-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide;hydrochloride has a molecular weight of 405.85 g/mol, XLogP of 1.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide;hydrochloride is sourced from PubChem (CID 120778621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).