4-[5-[4-(methylaminomethyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide

C18H17F3N4O2S — CID 118714700

IUPAC4-[5-[4-(methylaminomethyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESCNCc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C18H17F3N4O2S/c1-23-11-12-2-4-13(5-3-12)16-10-17(18(19,20)21)24-25(16)14-6-8-15(9-7-14)28(22,26)27/h2-10,23H,11H2,1H3,(H2,22,26,27)
InChIKeyUDPMWTICBFDORR-UHFFFAOYSA-N
MW410.42 g/mol
LogP2.92
Rot. Bonds5

About 4-[5-[4-(methylaminomethyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide

4-[5-[4-(methylaminomethyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide (PubChem CID 118714700) has the molecular formula C18H17F3N4O2S and a molecular weight of 410.42 g/mol. Its IUPAC name is 4-[5-[4-(methylaminomethyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-[4-(methylaminomethyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
PubChem CID118714700
Molecular FormulaC18H17F3N4O2S
Molecular Weight410.42 g/mol
Exact Mass410.10
IUPAC Name4-[5-[4-(methylaminomethyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESCNCc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C18H17F3N4O2S/c1-23-11-12-2-4-13(5-3-12)16-10-17(18(19,20)21)24-25(16)14-6-8-15(9-7-14)28(22,26)27/h2-10,23H,11H2,1H3,(H2,22,26,27)
InChIKeyUDPMWTICBFDORR-UHFFFAOYSA-N
XLogP2.92
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-(methylaminomethyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[5-[4-(methylaminomethyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide (CID 118714700) is 4-[5-[4-(methylaminomethyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-[4-(methylaminomethyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-[4-(methylaminomethyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide is CNCc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1.
What is the InChIKey of 4-[5-[4-(methylaminomethyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The InChIKey is UDPMWTICBFDORR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O2S/c1-23-11-12-2-4-13(5-3-12)16-10-17(18(19,20)21)24-25(16)14-6-8-15(9-7-14)28(22,26)27/h2-10,23H,11H2,1H3,(H2,22,26,27).
What are the key properties of 4-[5-[4-(methylaminomethyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
4-[5-[4-(methylaminomethyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide has a molecular weight of 410.42 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-(methylaminomethyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 118714700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).