3,3,3-trifluoro-N-[4-(piperazin-1-ylmethyl)phenyl]propane-1-sulfonamide

C14H20F3N3O2S — CID 172894939

IUPAC3,3,3-trifluoro-N-[4-(piperazin-1-ylmethyl)phenyl]propane-1-sulfonamide
SMILESO=S(=O)(CCC(F)(F)F)Nc1ccc(CN2CCNCC2)cc1
InChIInChI=1S/C14H20F3N3O2S/c15-14(16,17)5-10-23(21,22)19-13-3-1-12(2-4-13)11-20-8-6-18-7-9-20/h1-4,18-19H,5-11H2
InChIKeyGRSFRFABSHQTKZ-UHFFFAOYSA-N
MW351.39 g/mol
LogP1.79
Rot. Bonds6

About 3,3,3-trifluoro-N-[4-(piperazin-1-ylmethyl)phenyl]propane-1-sulfonamide

3,3,3-trifluoro-N-[4-(piperazin-1-ylmethyl)phenyl]propane-1-sulfonamide (PubChem CID 172894939) has the molecular formula C14H20F3N3O2S and a molecular weight of 351.39 g/mol. Its IUPAC name is 3,3,3-trifluoro-N-[4-(piperazin-1-ylmethyl)phenyl]propane-1-sulfonamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N-[4-(piperazin-1-ylmethyl)phenyl]propane-1-sulfonamide
PubChem CID172894939
Molecular FormulaC14H20F3N3O2S
Molecular Weight351.39 g/mol
Exact Mass351.12
IUPAC Name3,3,3-trifluoro-N-[4-(piperazin-1-ylmethyl)phenyl]propane-1-sulfonamide
SMILESO=S(=O)(CCC(F)(F)F)Nc1ccc(CN2CCNCC2)cc1
InChIInChI=1S/C14H20F3N3O2S/c15-14(16,17)5-10-23(21,22)19-13-3-1-12(2-4-13)11-20-8-6-18-7-9-20/h1-4,18-19H,5-11H2
InChIKeyGRSFRFABSHQTKZ-UHFFFAOYSA-N
XLogP1.79
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.39
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[4-(pyrrolidin-1-ylmethyl)phenyl]sulfamoyl]propanoic acid
CID 43705969
1-[[4-(2-methylsulfonylethyl)phenyl]methyl]piperazine
CID 117111643
1-bromo-N-[4-(morpholin-4-ylmethyl)phenyl]methanesulfonamide
CID 83085852
[4-(piperazin-1-ylmethyl)phenyl]phosphane
CID 21334669
1-[[4-(2,2-dimethylpropyl)phenyl]methyl]piperazine
CID 117368978
1-[[4-(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane
CID 12979841
3-[4-(piperazin-1-ylmethyl)phenyl]propanal
CID 117336777
1,4-bis[(4-tert-butylphenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 11328765
N-(4-methylphenyl)-2-piperidin-4-ylethanesulfonamide
CID 60892098
azane;1-benzylpiperazine
CID 174866973
3,3,3-trifluoro-N-(4-imidazo[1,2-a]pyridin-2-ylphenyl)propane-1-sulfonamide
CID 122284159
dizinc bis(1-[[4-(1,4,10-triaza-7-azanidacyclododec-1-ylmethyl)phenyl]methyl]-1,4,10-triaza-7-azanidacyclododecane)
CID 57372956

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N-[4-(piperazin-1-ylmethyl)phenyl]propane-1-sulfonamide?
The IUPAC name of 3,3,3-trifluoro-N-[4-(piperazin-1-ylmethyl)phenyl]propane-1-sulfonamide (CID 172894939) is 3,3,3-trifluoro-N-[4-(piperazin-1-ylmethyl)phenyl]propane-1-sulfonamide.
What is the SMILES notation for 3,3,3-trifluoro-N-[4-(piperazin-1-ylmethyl)phenyl]propane-1-sulfonamide?
The canonical SMILES for 3,3,3-trifluoro-N-[4-(piperazin-1-ylmethyl)phenyl]propane-1-sulfonamide is O=S(=O)(CCC(F)(F)F)Nc1ccc(CN2CCNCC2)cc1.
What is the InChIKey of 3,3,3-trifluoro-N-[4-(piperazin-1-ylmethyl)phenyl]propane-1-sulfonamide?
The InChIKey is GRSFRFABSHQTKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N3O2S/c15-14(16,17)5-10-23(21,22)19-13-3-1-12(2-4-13)11-20-8-6-18-7-9-20/h1-4,18-19H,5-11H2.
What are the key properties of 3,3,3-trifluoro-N-[4-(piperazin-1-ylmethyl)phenyl]propane-1-sulfonamide?
3,3,3-trifluoro-N-[4-(piperazin-1-ylmethyl)phenyl]propane-1-sulfonamide has a molecular weight of 351.39 g/mol, XLogP of 1.79, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N-[4-(piperazin-1-ylmethyl)phenyl]propane-1-sulfonamide is sourced from PubChem (CID 172894939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).