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

C18H17F3N4O2S — CID 90813462

IUPAC3-[4-(dimethylamino)phenyl]-4-pyrazol-1-yl-5-(trifluoromethyl)benzenesulfonamide
SMILESCN(C)c1ccc(-c2cc(S(N)(=O)=O)cc(C(F)(F)F)c2-n2cccn2)cc1
InChIInChI=1S/C18H17F3N4O2S/c1-24(2)13-6-4-12(5-7-13)15-10-14(28(22,26)27)11-16(18(19,20)21)17(15)25-9-3-8-23-25/h3-11H,1-2H3,(H2,22,26,27)
InChIKeyMYHUGJPMGWHJAU-UHFFFAOYSA-N
MW410.42 g/mol
LogP3.27
Rot. Bonds4

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

3-[4-(dimethylamino)phenyl]-4-pyrazol-1-yl-5-(trifluoromethyl)benzenesulfonamide (PubChem CID 90813462) has the molecular formula C18H17F3N4O2S and a molecular weight of 410.42 g/mol. Its IUPAC name is 3-[4-(dimethylamino)phenyl]-4-pyrazol-1-yl-5-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-[4-(dimethylamino)phenyl]-4-pyrazol-1-yl-5-(trifluoromethyl)benzenesulfonamide
PubChem CID90813462
Molecular FormulaC18H17F3N4O2S
Molecular Weight410.42 g/mol
Exact Mass410.10
IUPAC Name3-[4-(dimethylamino)phenyl]-4-pyrazol-1-yl-5-(trifluoromethyl)benzenesulfonamide
SMILESCN(C)c1ccc(-c2cc(S(N)(=O)=O)cc(C(F)(F)F)c2-n2cccn2)cc1
InChIInChI=1S/C18H17F3N4O2S/c1-24(2)13-6-4-12(5-7-13)15-10-14(28(22,26)27)11-16(18(19,20)21)17(15)25-9-3-8-23-25/h3-11H,1-2H3,(H2,22,26,27)
InChIKeyMYHUGJPMGWHJAU-UHFFFAOYSA-N
XLogP3.27
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(dimethylamino)phenyl]-4-pyrazol-1-yl-5-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 3-[4-(dimethylamino)phenyl]-4-pyrazol-1-yl-5-(trifluoromethyl)benzenesulfonamide (CID 90813462) is 3-[4-(dimethylamino)phenyl]-4-pyrazol-1-yl-5-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 3-[4-(dimethylamino)phenyl]-4-pyrazol-1-yl-5-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 3-[4-(dimethylamino)phenyl]-4-pyrazol-1-yl-5-(trifluoromethyl)benzenesulfonamide is CN(C)c1ccc(-c2cc(S(N)(=O)=O)cc(C(F)(F)F)c2-n2cccn2)cc1.
What is the InChIKey of 3-[4-(dimethylamino)phenyl]-4-pyrazol-1-yl-5-(trifluoromethyl)benzenesulfonamide?
The InChIKey is MYHUGJPMGWHJAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O2S/c1-24(2)13-6-4-12(5-7-13)15-10-14(28(22,26)27)11-16(18(19,20)21)17(15)25-9-3-8-23-25/h3-11H,1-2H3,(H2,22,26,27).
What are the key properties of 3-[4-(dimethylamino)phenyl]-4-pyrazol-1-yl-5-(trifluoromethyl)benzenesulfonamide?
3-[4-(dimethylamino)phenyl]-4-pyrazol-1-yl-5-(trifluoromethyl)benzenesulfonamide has a molecular weight of 410.42 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dimethylamino)phenyl]-4-pyrazol-1-yl-5-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 90813462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).