4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-3-(trifluoromethyl)benzenesulfonamide

C17H19F3N4O2S — CID 133290509

IUPAC4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-3-(trifluoromethyl)benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(N2CCN(Cc3cccnc3)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C17H19F3N4O2S/c18-17(19,20)15-10-14(27(21,25)26)3-4-16(15)24-8-6-23(7-9-24)12-13-2-1-5-22-11-13/h1-5,10-11H,6-9,12H2,(H2,21,25,26)
InChIKeyBORVYNLOQVZDAB-UHFFFAOYSA-N
MW400.43 g/mol
LogP2.07
Rot. Bonds4

About 4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-3-(trifluoromethyl)benzenesulfonamide

4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 133290509) has the molecular formula C17H19F3N4O2S and a molecular weight of 400.43 g/mol. Its IUPAC name is 4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID133290509
Molecular FormulaC17H19F3N4O2S
Molecular Weight400.43 g/mol
Exact Mass400.12
IUPAC Name4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-3-(trifluoromethyl)benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(N2CCN(Cc3cccnc3)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C17H19F3N4O2S/c18-17(19,20)15-10-14(27(21,25)26)3-4-16(15)24-8-6-23(7-9-24)12-13-2-1-5-22-11-13/h1-5,10-11H,6-9,12H2,(H2,21,25,26)
InChIKeyBORVYNLOQVZDAB-UHFFFAOYSA-N
XLogP2.07
TPSA79.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-4-(pyridin-3-ylmethyl)piperazine
CID 24606737
1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-4-(pyridin-3-ylmethyl)piperazine
CID 24584557
1-(3-chloro-4-pyridinyl)-4-(pyridin-3-ylmethyl)piperazine
CID 133351662
2-methyl-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-6-(trifluoromethyl)pyrimidine
CID 171326651
1-(pyridin-3-ylmethyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,4-diazepan-5-one
CID 24732998
4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-3-(trifluoromethyl)benzenesulfonamide
CID 133322846
1-(5-chloro-2-methylphenyl)-4-(pyridin-3-ylmethyl)piperazine
CID 78845508
2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]benzoic acid
CID 25408292
4-[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]benzenesulfonamide
CID 171997094
1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone
CID 91772318
N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-6-(trifluoromethyl)pyrimidin-4-amine
CID 126876394
3-(pyrrolidin-1-ylmethyl)pyridine;dihydrochloride
CID 119103446

Frequently Asked Questions

What is the IUPAC name of 4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-3-(trifluoromethyl)benzenesulfonamide (CID 133290509) is 4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-3-(trifluoromethyl)benzenesulfonamide is NS(=O)(=O)c1ccc(N2CCN(Cc3cccnc3)CC2)c(C(F)(F)F)c1.
What is the InChIKey of 4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is BORVYNLOQVZDAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N4O2S/c18-17(19,20)15-10-14(27(21,25)26)3-4-16(15)24-8-6-23(7-9-24)12-13-2-1-5-22-11-13/h1-5,10-11H,6-9,12H2,(H2,21,25,26).
What are the key properties of 4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-3-(trifluoromethyl)benzenesulfonamide?
4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 400.43 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 133290509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).