4-tert-butyl-N-(4-fluoro-3-methyl-1-quinolin-5-ylpyrazol-5-yl)benzenesulfonamide

C23H23FN4O2S — CID 71730550

IUPAC4-tert-butyl-N-(4-fluoro-3-methyl-1-quinolin-5-ylpyrazol-5-yl)benzenesulfonamide
SMILESCc1nn(-c2cccc3ncccc23)c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1F
InChIInChI=1S/C23H23FN4O2S/c1-15-21(24)22(27-31(29,30)17-12-10-16(11-13-17)23(2,3)4)28(26-15)20-9-5-8-19-18(20)7-6-14-25-19/h5-14,27H,1-4H3
InChIKeyOHLIEFDEZBYENA-UHFFFAOYSA-N
MW438.53 g/mol
LogP4.97
Rot. Bonds4

About 4-tert-butyl-N-(4-fluoro-3-methyl-1-quinolin-5-ylpyrazol-5-yl)benzenesulfonamide

4-tert-butyl-N-(4-fluoro-3-methyl-1-quinolin-5-ylpyrazol-5-yl)benzenesulfonamide (PubChem CID 71730550) has the molecular formula C23H23FN4O2S and a molecular weight of 438.53 g/mol. Its IUPAC name is 4-tert-butyl-N-(4-fluoro-3-methyl-1-quinolin-5-ylpyrazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-(4-fluoro-3-methyl-1-quinolin-5-ylpyrazol-5-yl)benzenesulfonamide
PubChem CID71730550
Molecular FormulaC23H23FN4O2S
Molecular Weight438.53 g/mol
Exact Mass438.15
IUPAC Name4-tert-butyl-N-(4-fluoro-3-methyl-1-quinolin-5-ylpyrazol-5-yl)benzenesulfonamide
SMILESCc1nn(-c2cccc3ncccc23)c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1F
InChIInChI=1S/C23H23FN4O2S/c1-15-21(24)22(27-31(29,30)17-12-10-16(11-13-17)23(2,3)4)28(26-15)20-9-5-8-19-18(20)7-6-14-25-19/h5-14,27H,1-4H3
InChIKeyOHLIEFDEZBYENA-UHFFFAOYSA-N
XLogP4.97
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 54.97
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-(4-fluoro-3-methyl-1-quinolin-5-ylpyrazol-5-yl)benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-(4-fluoro-3-methyl-1-quinolin-5-ylpyrazol-5-yl)benzenesulfonamide (CID 71730550) is 4-tert-butyl-N-(4-fluoro-3-methyl-1-quinolin-5-ylpyrazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-(4-fluoro-3-methyl-1-quinolin-5-ylpyrazol-5-yl)benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-(4-fluoro-3-methyl-1-quinolin-5-ylpyrazol-5-yl)benzenesulfonamide is Cc1nn(-c2cccc3ncccc23)c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1F.
What is the InChIKey of 4-tert-butyl-N-(4-fluoro-3-methyl-1-quinolin-5-ylpyrazol-5-yl)benzenesulfonamide?
The InChIKey is OHLIEFDEZBYENA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O2S/c1-15-21(24)22(27-31(29,30)17-12-10-16(11-13-17)23(2,3)4)28(26-15)20-9-5-8-19-18(20)7-6-14-25-19/h5-14,27H,1-4H3.
What are the key properties of 4-tert-butyl-N-(4-fluoro-3-methyl-1-quinolin-5-ylpyrazol-5-yl)benzenesulfonamide?
4-tert-butyl-N-(4-fluoro-3-methyl-1-quinolin-5-ylpyrazol-5-yl)benzenesulfonamide has a molecular weight of 438.53 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-(4-fluoro-3-methyl-1-quinolin-5-ylpyrazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 71730550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).