N-[5-(4-tert-butylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide

C20H20F3N3O2S — CID 22415472

IUPACN-[5-(4-tert-butylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(-c2cc(C(F)(F)F)nn2NS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C20H20F3N3O2S/c1-19(2,3)15-11-9-14(10-12-15)17-13-18(20(21,22)23)24-26(17)25-29(27,28)16-7-5-4-6-8-16/h4-13,25H,1-3H3
InChIKeyBUSVONKORCGRRP-UHFFFAOYSA-N
MW423.46 g/mol
LogP4.80
Rot. Bonds4

About N-[5-(4-tert-butylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide

N-[5-(4-tert-butylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide (PubChem CID 22415472) has the molecular formula C20H20F3N3O2S and a molecular weight of 423.46 g/mol. Its IUPAC name is N-[5-(4-tert-butylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[5-(4-tert-butylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
PubChem CID22415472
Molecular FormulaC20H20F3N3O2S
Molecular Weight423.46 g/mol
Exact Mass423.12
IUPAC NameN-[5-(4-tert-butylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(-c2cc(C(F)(F)F)nn2NS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C20H20F3N3O2S/c1-19(2,3)15-11-9-14(10-12-15)17-13-18(20(21,22)23)24-26(17)25-29(27,28)16-7-5-4-6-8-16/h4-13,25H,1-3H3
InChIKeyBUSVONKORCGRRP-UHFFFAOYSA-N
XLogP4.80
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.46
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[5-(4-tert-butylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The IUPAC name of N-[5-(4-tert-butylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide (CID 22415472) is N-[5-(4-tert-butylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide.
What is the SMILES notation for N-[5-(4-tert-butylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The canonical SMILES for N-[5-(4-tert-butylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide is CC(C)(C)c1ccc(-c2cc(C(F)(F)F)nn2NS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of N-[5-(4-tert-butylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The InChIKey is BUSVONKORCGRRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O2S/c1-19(2,3)15-11-9-14(10-12-15)17-13-18(20(21,22)23)24-26(17)25-29(27,28)16-7-5-4-6-8-16/h4-13,25H,1-3H3.
What are the key properties of N-[5-(4-tert-butylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
N-[5-(4-tert-butylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide has a molecular weight of 423.46 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-tert-butylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 22415472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).