2-[5-[4-(diethylamino)-3-fluorophenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide

C20H20F4N4O2S — CID 67677650

IUPAC2-[5-[4-(diethylamino)-3-fluorophenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESCCN(CC)c1ccc(-c2cc(C(F)(F)F)nn2-c2ccccc2S(N)(=O)=O)cc1F
InChIInChI=1S/C20H20F4N4O2S/c1-3-27(4-2)15-10-9-13(11-14(15)21)17-12-19(20(22,23)24)26-28(17)16-7-5-6-8-18(16)31(25,29)30/h5-12H,3-4H2,1-2H3,(H2,25,29,30)
InChIKeyMJJMCQBNKVCORT-UHFFFAOYSA-N
MW456.47 g/mol
LogP4.19
Rot. Bonds6

About 2-[5-[4-(diethylamino)-3-fluorophenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide

2-[5-[4-(diethylamino)-3-fluorophenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide (PubChem CID 67677650) has the molecular formula C20H20F4N4O2S and a molecular weight of 456.47 g/mol. Its IUPAC name is 2-[5-[4-(diethylamino)-3-fluorophenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-[5-[4-(diethylamino)-3-fluorophenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
PubChem CID67677650
Molecular FormulaC20H20F4N4O2S
Molecular Weight456.47 g/mol
Exact Mass456.12
IUPAC Name2-[5-[4-(diethylamino)-3-fluorophenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESCCN(CC)c1ccc(-c2cc(C(F)(F)F)nn2-c2ccccc2S(N)(=O)=O)cc1F
InChIInChI=1S/C20H20F4N4O2S/c1-3-27(4-2)15-10-9-13(11-14(15)21)17-12-19(20(22,23)24)26-28(17)16-7-5-6-8-18(16)31(25,29)30/h5-12H,3-4H2,1-2H3,(H2,25,29,30)
InChIKeyMJJMCQBNKVCORT-UHFFFAOYSA-N
XLogP4.19
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.47
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[5-[4-(diethylamino)-3-fluorophenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 67663258
2-[5-(1,3-benzodioxol-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 67662519
2-[5-(2,6-difluorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 67648516
2-[5-(3-chloro-4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 67662512
2-(4-chloro-3,5-diphenylpyrazol-1-yl)benzenesulfonamide;2-[5-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 70230174
2-[5-(2,5-dichlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 67647633
2-[5-(4-fluoro-2-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 67648328
5-(4-chlorophenyl)-N-ethyl-N-methyl-1-(2-sulfamoylphenyl)pyrazole-3-sulfonamide
CID 67647700
N-[5-[4-[ethyl(methyl)amino]-3-fluorophenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 67662239
3-fluoro-4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 10894617
2-[3,5-bis(4-bromophenyl)pyrazol-1-yl]benzenesulfonamide
CID 67580581
2-[3-(4-chlorophenyl)-5-(3,4-dichlorophenyl)pyrazol-1-yl]benzenesulfonamide
CID 67580377

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-(diethylamino)-3-fluorophenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The IUPAC name of 2-[5-[4-(diethylamino)-3-fluorophenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide (CID 67677650) is 2-[5-[4-(diethylamino)-3-fluorophenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 2-[5-[4-(diethylamino)-3-fluorophenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The canonical SMILES for 2-[5-[4-(diethylamino)-3-fluorophenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide is CCN(CC)c1ccc(-c2cc(C(F)(F)F)nn2-c2ccccc2S(N)(=O)=O)cc1F.
What is the InChIKey of 2-[5-[4-(diethylamino)-3-fluorophenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The InChIKey is MJJMCQBNKVCORT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F4N4O2S/c1-3-27(4-2)15-10-9-13(11-14(15)21)17-12-19(20(22,23)24)26-28(17)16-7-5-6-8-18(16)31(25,29)30/h5-12H,3-4H2,1-2H3,(H2,25,29,30).
What are the key properties of 2-[5-[4-(diethylamino)-3-fluorophenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
2-[5-[4-(diethylamino)-3-fluorophenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide has a molecular weight of 456.47 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-(diethylamino)-3-fluorophenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 67677650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).