4-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methylamino]-3-(trifluoromethyl)benzenesulfonamide

C19H24F3N5O2S — CID 133317356

IUPAC4-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methylamino]-3-(trifluoromethyl)benzenesulfonamide
SMILESCCN1CCN(c2ccc(CNc3ccc(S(N)(=O)=O)cc3C(F)(F)F)cn2)CC1
InChIInChI=1S/C19H24F3N5O2S/c1-2-26-7-9-27(10-8-26)18-6-3-14(13-25-18)12-24-17-5-4-15(30(23,28)29)11-16(17)19(20,21)22/h3-6,11,13,24H,2,7-10,12H2,1H3,(H2,23,28,29)
InChIKeyXRMLBSNHZJKASB-UHFFFAOYSA-N
MW443.50 g/mol
LogP2.50
Rot. Bonds6

About 4-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methylamino]-3-(trifluoromethyl)benzenesulfonamide

4-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methylamino]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 133317356) has the molecular formula C19H24F3N5O2S and a molecular weight of 443.50 g/mol. Its IUPAC name is 4-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methylamino]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methylamino]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID133317356
Molecular FormulaC19H24F3N5O2S
Molecular Weight443.50 g/mol
Exact Mass443.16
IUPAC Name4-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methylamino]-3-(trifluoromethyl)benzenesulfonamide
SMILESCCN1CCN(c2ccc(CNc3ccc(S(N)(=O)=O)cc3C(F)(F)F)cn2)CC1
InChIInChI=1S/C19H24F3N5O2S/c1-2-26-7-9-27(10-8-26)18-6-3-14(13-25-18)12-24-17-5-4-15(30(23,28)29)11-16(17)19(20,21)22/h3-6,11,13,24H,2,7-10,12H2,1H3,(H2,23,28,29)
InChIKeyXRMLBSNHZJKASB-UHFFFAOYSA-N
XLogP2.50
TPSA91.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3,4-dichloro-N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]benzenesulfonamide
CID 55735225
2-bromo-N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-4-fluorobenzenesulfonamide
CID 55873107
1-ethyl-4-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]piperazine
CID 155403164
3-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]benzene-1,3-disulfonamide
CID 55913757
3-cyclohexyl-N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]propanamide
CID 55744205
N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]but-2-ynamide
CID 146083518
1-(5-tert-butyl-2-pyridinyl)-4-ethylpiperazine
CID 59019183
4-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]benzenesulfonamide
CID 56510813
N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-2-(trifluoromethylsulfanyl)benzamide
CID 55965063
N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-4-(difluoromethylsulfonyl)-2-nitroaniline
CID 133297093
4-N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidine-4,7-diamine
CID 133409658
N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-2-methyl-5-morpholin-4-ylsulfonylbenzamide
CID 55744204

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methylamino]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methylamino]-3-(trifluoromethyl)benzenesulfonamide (CID 133317356) is 4-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methylamino]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methylamino]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methylamino]-3-(trifluoromethyl)benzenesulfonamide is CCN1CCN(c2ccc(CNc3ccc(S(N)(=O)=O)cc3C(F)(F)F)cn2)CC1.
What is the InChIKey of 4-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methylamino]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is XRMLBSNHZJKASB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3N5O2S/c1-2-26-7-9-27(10-8-26)18-6-3-14(13-25-18)12-24-17-5-4-15(30(23,28)29)11-16(17)19(20,21)22/h3-6,11,13,24H,2,7-10,12H2,1H3,(H2,23,28,29).
What are the key properties of 4-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methylamino]-3-(trifluoromethyl)benzenesulfonamide?
4-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methylamino]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 443.50 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methylamino]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 133317356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).