4-[[1-(2,5-dimethylpyrazol-3-yl)piperidin-3-yl]amino]-2-(trifluoromethyl)benzenesulfonamide

C17H22F3N5O2S — CID 146129770

IUPAC4-[[1-(2,5-dimethylpyrazol-3-yl)piperidin-3-yl]amino]-2-(trifluoromethyl)benzenesulfonamide
SMILESCc1cc(N2CCCC(Nc3ccc(S(N)(=O)=O)c(C(F)(F)F)c3)C2)n(C)n1
InChIInChI=1S/C17H22F3N5O2S/c1-11-8-16(24(2)23-11)25-7-3-4-13(10-25)22-12-5-6-15(28(21,26)27)14(9-12)17(18,19)20/h5-6,8-9,13,22H,3-4,7,10H2,1-2H3,(H2,21,26,27)
InChIKeyQESKPZVRQOBGJS-UHFFFAOYSA-N
MW417.46 g/mol
LogP2.48
Rot. Bonds4

About 4-[[1-(2,5-dimethylpyrazol-3-yl)piperidin-3-yl]amino]-2-(trifluoromethyl)benzenesulfonamide

4-[[1-(2,5-dimethylpyrazol-3-yl)piperidin-3-yl]amino]-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 146129770) has the molecular formula C17H22F3N5O2S and a molecular weight of 417.46 g/mol. Its IUPAC name is 4-[[1-(2,5-dimethylpyrazol-3-yl)piperidin-3-yl]amino]-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[1-(2,5-dimethylpyrazol-3-yl)piperidin-3-yl]amino]-2-(trifluoromethyl)benzenesulfonamide
PubChem CID146129770
Molecular FormulaC17H22F3N5O2S
Molecular Weight417.46 g/mol
Exact Mass417.14
IUPAC Name4-[[1-(2,5-dimethylpyrazol-3-yl)piperidin-3-yl]amino]-2-(trifluoromethyl)benzenesulfonamide
SMILESCc1cc(N2CCCC(Nc3ccc(S(N)(=O)=O)c(C(F)(F)F)c3)C2)n(C)n1
InChIInChI=1S/C17H22F3N5O2S/c1-11-8-16(24(2)23-11)25-7-3-4-13(10-25)22-12-5-6-15(28(21,26)27)14(9-12)17(18,19)20/h5-6,8-9,13,22H,3-4,7,10H2,1-2H3,(H2,21,26,27)
InChIKeyQESKPZVRQOBGJS-UHFFFAOYSA-N
XLogP2.48
TPSA93.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(2,5-dimethylpyrazol-3-yl)piperidin-3-yl]amino]-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-[[1-(2,5-dimethylpyrazol-3-yl)piperidin-3-yl]amino]-2-(trifluoromethyl)benzenesulfonamide (CID 146129770) is 4-[[1-(2,5-dimethylpyrazol-3-yl)piperidin-3-yl]amino]-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-[[1-(2,5-dimethylpyrazol-3-yl)piperidin-3-yl]amino]-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-[[1-(2,5-dimethylpyrazol-3-yl)piperidin-3-yl]amino]-2-(trifluoromethyl)benzenesulfonamide is Cc1cc(N2CCCC(Nc3ccc(S(N)(=O)=O)c(C(F)(F)F)c3)C2)n(C)n1.
What is the InChIKey of 4-[[1-(2,5-dimethylpyrazol-3-yl)piperidin-3-yl]amino]-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is QESKPZVRQOBGJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N5O2S/c1-11-8-16(24(2)23-11)25-7-3-4-13(10-25)22-12-5-6-15(28(21,26)27)14(9-12)17(18,19)20/h5-6,8-9,13,22H,3-4,7,10H2,1-2H3,(H2,21,26,27).
What are the key properties of 4-[[1-(2,5-dimethylpyrazol-3-yl)piperidin-3-yl]amino]-2-(trifluoromethyl)benzenesulfonamide?
4-[[1-(2,5-dimethylpyrazol-3-yl)piperidin-3-yl]amino]-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 417.46 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(2,5-dimethylpyrazol-3-yl)piperidin-3-yl]amino]-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 146129770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).