4-tert-butyl-N-[3-(fluoromethyl)-1-quinolin-5-ylpyrazol-5-yl]benzenesulfonamide

C23H23FN4O2S — CID 71731690

IUPAC4-tert-butyl-N-[3-(fluoromethyl)-1-quinolin-5-ylpyrazol-5-yl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2cc(CF)nn2-c2cccc3ncccc23)cc1
InChIInChI=1S/C23H23FN4O2S/c1-23(2,3)16-9-11-18(12-10-16)31(29,30)27-22-14-17(15-24)26-28(22)21-8-4-7-20-19(21)6-5-13-25-20/h4-14,27H,15H2,1-3H3
InChIKeyUIFAYDDSORALNU-UHFFFAOYSA-N
MW438.53 g/mol
LogP4.99
Rot. Bonds5

About 4-tert-butyl-N-[3-(fluoromethyl)-1-quinolin-5-ylpyrazol-5-yl]benzenesulfonamide

4-tert-butyl-N-[3-(fluoromethyl)-1-quinolin-5-ylpyrazol-5-yl]benzenesulfonamide (PubChem CID 71731690) has the molecular formula C23H23FN4O2S and a molecular weight of 438.53 g/mol. Its IUPAC name is 4-tert-butyl-N-[3-(fluoromethyl)-1-quinolin-5-ylpyrazol-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[3-(fluoromethyl)-1-quinolin-5-ylpyrazol-5-yl]benzenesulfonamide
PubChem CID71731690
Molecular FormulaC23H23FN4O2S
Molecular Weight438.53 g/mol
Exact Mass438.15
IUPAC Name4-tert-butyl-N-[3-(fluoromethyl)-1-quinolin-5-ylpyrazol-5-yl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2cc(CF)nn2-c2cccc3ncccc23)cc1
InChIInChI=1S/C23H23FN4O2S/c1-23(2,3)16-9-11-18(12-10-16)31(29,30)27-22-14-17(15-24)26-28(22)21-8-4-7-20-19(21)6-5-13-25-20/h4-14,27H,15H2,1-3H3
InChIKeyUIFAYDDSORALNU-UHFFFAOYSA-N
XLogP4.99
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[3-(fluoromethyl)-1-quinolin-5-ylpyrazol-5-yl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[3-(fluoromethyl)-1-quinolin-5-ylpyrazol-5-yl]benzenesulfonamide (CID 71731690) is 4-tert-butyl-N-[3-(fluoromethyl)-1-quinolin-5-ylpyrazol-5-yl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[3-(fluoromethyl)-1-quinolin-5-ylpyrazol-5-yl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[3-(fluoromethyl)-1-quinolin-5-ylpyrazol-5-yl]benzenesulfonamide is CC(C)(C)c1ccc(S(=O)(=O)Nc2cc(CF)nn2-c2cccc3ncccc23)cc1.
What is the InChIKey of 4-tert-butyl-N-[3-(fluoromethyl)-1-quinolin-5-ylpyrazol-5-yl]benzenesulfonamide?
The InChIKey is UIFAYDDSORALNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O2S/c1-23(2,3)16-9-11-18(12-10-16)31(29,30)27-22-14-17(15-24)26-28(22)21-8-4-7-20-19(21)6-5-13-25-20/h4-14,27H,15H2,1-3H3.
What are the key properties of 4-tert-butyl-N-[3-(fluoromethyl)-1-quinolin-5-ylpyrazol-5-yl]benzenesulfonamide?
4-tert-butyl-N-[3-(fluoromethyl)-1-quinolin-5-ylpyrazol-5-yl]benzenesulfonamide has a molecular weight of 438.53 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[3-(fluoromethyl)-1-quinolin-5-ylpyrazol-5-yl]benzenesulfonamide is sourced from PubChem (CID 71731690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).