N-methyl-2-[4-(4,4,4-trifluoro-2-hydroxybutyl)piperazin-1-yl]benzenesulfonamide

C15H22F3N3O3S — CID 119044725

IUPACN-methyl-2-[4-(4,4,4-trifluoro-2-hydroxybutyl)piperazin-1-yl]benzenesulfonamide
SMILESCNS(=O)(=O)c1ccccc1N1CCN(CC(O)CC(F)(F)F)CC1
InChIInChI=1S/C15H22F3N3O3S/c1-19-25(23,24)14-5-3-2-4-13(14)21-8-6-20(7-9-21)11-12(22)10-15(16,17)18/h2-5,12,19,22H,6-11H2,1H3
InChIKeyFNRVWNWEWGFEKR-UHFFFAOYSA-N
MW381.42 g/mol
LogP1.03
Rot. Bonds6

About N-methyl-2-[4-(4,4,4-trifluoro-2-hydroxybutyl)piperazin-1-yl]benzenesulfonamide

N-methyl-2-[4-(4,4,4-trifluoro-2-hydroxybutyl)piperazin-1-yl]benzenesulfonamide (PubChem CID 119044725) has the molecular formula C15H22F3N3O3S and a molecular weight of 381.42 g/mol. Its IUPAC name is N-methyl-2-[4-(4,4,4-trifluoro-2-hydroxybutyl)piperazin-1-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-methyl-2-[4-(4,4,4-trifluoro-2-hydroxybutyl)piperazin-1-yl]benzenesulfonamide
PubChem CID119044725
Molecular FormulaC15H22F3N3O3S
Molecular Weight381.42 g/mol
Exact Mass381.13
IUPAC NameN-methyl-2-[4-(4,4,4-trifluoro-2-hydroxybutyl)piperazin-1-yl]benzenesulfonamide
SMILESCNS(=O)(=O)c1ccccc1N1CCN(CC(O)CC(F)(F)F)CC1
InChIInChI=1S/C15H22F3N3O3S/c1-19-25(23,24)14-5-3-2-4-13(14)21-8-6-20(7-9-21)11-12(22)10-15(16,17)18/h2-5,12,19,22H,6-11H2,1H3
InChIKeyFNRVWNWEWGFEKR-UHFFFAOYSA-N
XLogP1.03
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.42
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(2-amino-2-methylpropyl)piperazin-1-yl]-N-methylbenzenesulfonamide
CID 120848242
2-(4-fluorophenyl)-2-[4-[2-(methylsulfamoyl)phenyl]piperazin-1-yl]acetamide
CID 86886071
N-methyl-2-(4-prop-2-enoylpiperazin-1-yl)benzenesulfonamide
CID 166406112
N-methyl-2-[4-(piperidin-4-ylmethyl)piperazin-1-yl]benzenesulfonamide
CID 120848238
2-[4-(2-hydroxybutyl)piperazin-1-yl]phenol
CID 111105846
2-[4-(azetidin-3-yl)piperazin-1-yl]-N-methylbenzenesulfonamide
CID 66201049
1-amino-3-[4-(2-methylphenyl)piperazin-1-yl]propan-2-ol
CID 82297180
N-methyl-2-[4-(2-naphthalen-2-ylacetyl)piperazin-1-yl]benzenesulfonamide
CID 75369355
N-methyl-2-[3-(methylamino)pyrrolidin-1-yl]benzenesulfonamide
CID 115300856
N-methyl-2-[3-(methylaminomethyl)pyrrolidin-1-yl]benzenesulfonamide
CID 63267667
2-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-N-methylbenzenesulfonamide
CID 133410073
(2R)-1,1,1-trifluoro-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 28775333

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[4-(4,4,4-trifluoro-2-hydroxybutyl)piperazin-1-yl]benzenesulfonamide?
The IUPAC name of N-methyl-2-[4-(4,4,4-trifluoro-2-hydroxybutyl)piperazin-1-yl]benzenesulfonamide (CID 119044725) is N-methyl-2-[4-(4,4,4-trifluoro-2-hydroxybutyl)piperazin-1-yl]benzenesulfonamide.
What is the SMILES notation for N-methyl-2-[4-(4,4,4-trifluoro-2-hydroxybutyl)piperazin-1-yl]benzenesulfonamide?
The canonical SMILES for N-methyl-2-[4-(4,4,4-trifluoro-2-hydroxybutyl)piperazin-1-yl]benzenesulfonamide is CNS(=O)(=O)c1ccccc1N1CCN(CC(O)CC(F)(F)F)CC1.
What is the InChIKey of N-methyl-2-[4-(4,4,4-trifluoro-2-hydroxybutyl)piperazin-1-yl]benzenesulfonamide?
The InChIKey is FNRVWNWEWGFEKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3N3O3S/c1-19-25(23,24)14-5-3-2-4-13(14)21-8-6-20(7-9-21)11-12(22)10-15(16,17)18/h2-5,12,19,22H,6-11H2,1H3.
What are the key properties of N-methyl-2-[4-(4,4,4-trifluoro-2-hydroxybutyl)piperazin-1-yl]benzenesulfonamide?
N-methyl-2-[4-(4,4,4-trifluoro-2-hydroxybutyl)piperazin-1-yl]benzenesulfonamide has a molecular weight of 381.42 g/mol, XLogP of 1.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[4-(4,4,4-trifluoro-2-hydroxybutyl)piperazin-1-yl]benzenesulfonamide is sourced from PubChem (CID 119044725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).