N-[5-[4-[ethyl(methyl)amino]-3-fluorophenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide

C19H18F4N4O2S — CID 67662239

IUPACN-[5-[4-[ethyl(methyl)amino]-3-fluorophenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESCCN(C)c1ccc(-c2cc(C(F)(F)F)nn2NS(=O)(=O)c2ccccc2)cc1F
InChIInChI=1S/C19H18F4N4O2S/c1-3-26(2)16-10-9-13(11-15(16)20)17-12-18(19(21,22)23)24-27(17)25-30(28,29)14-7-5-4-6-8-14/h4-12,25H,3H2,1-2H3
InChIKeyKLWGKTNJAIOTMY-UHFFFAOYSA-N
MW442.44 g/mol
LogP4.10
Rot. Bonds6

About N-[5-[4-[ethyl(methyl)amino]-3-fluorophenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide

N-[5-[4-[ethyl(methyl)amino]-3-fluorophenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide (PubChem CID 67662239) has the molecular formula C19H18F4N4O2S and a molecular weight of 442.44 g/mol. Its IUPAC name is N-[5-[4-[ethyl(methyl)amino]-3-fluorophenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[5-[4-[ethyl(methyl)amino]-3-fluorophenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
PubChem CID67662239
Molecular FormulaC19H18F4N4O2S
Molecular Weight442.44 g/mol
Exact Mass442.11
IUPAC NameN-[5-[4-[ethyl(methyl)amino]-3-fluorophenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESCCN(C)c1ccc(-c2cc(C(F)(F)F)nn2NS(=O)(=O)c2ccccc2)cc1F
InChIInChI=1S/C19H18F4N4O2S/c1-3-26(2)16-10-9-13(11-15(16)20)17-12-18(19(21,22)23)24-27(17)25-30(28,29)14-7-5-4-6-8-14/h4-12,25H,3H2,1-2H3
InChIKeyKLWGKTNJAIOTMY-UHFFFAOYSA-N
XLogP4.10
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.44
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-[4-[ethyl(methyl)amino]-3-fluorophenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The IUPAC name of N-[5-[4-[ethyl(methyl)amino]-3-fluorophenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide (CID 67662239) is N-[5-[4-[ethyl(methyl)amino]-3-fluorophenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide.
What is the SMILES notation for N-[5-[4-[ethyl(methyl)amino]-3-fluorophenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The canonical SMILES for N-[5-[4-[ethyl(methyl)amino]-3-fluorophenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide is CCN(C)c1ccc(-c2cc(C(F)(F)F)nn2NS(=O)(=O)c2ccccc2)cc1F.
What is the InChIKey of N-[5-[4-[ethyl(methyl)amino]-3-fluorophenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The InChIKey is KLWGKTNJAIOTMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F4N4O2S/c1-3-26(2)16-10-9-13(11-15(16)20)17-12-18(19(21,22)23)24-27(17)25-30(28,29)14-7-5-4-6-8-14/h4-12,25H,3H2,1-2H3.
What are the key properties of N-[5-[4-[ethyl(methyl)amino]-3-fluorophenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
N-[5-[4-[ethyl(methyl)amino]-3-fluorophenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide has a molecular weight of 442.44 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-[ethyl(methyl)amino]-3-fluorophenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 67662239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).