4-tert-butyl-N-[2-(6-fluoroquinolin-4-yl)-5-methylpyrazol-3-yl]benzenesulfonamide

C23H23FN4O2S — CID 71730417

IUPAC4-tert-butyl-N-[2-(6-fluoroquinolin-4-yl)-5-methylpyrazol-3-yl]benzenesulfonamide
SMILESCc1cc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)n(-c2ccnc3ccc(F)cc23)n1
InChIInChI=1S/C23H23FN4O2S/c1-15-13-22(27-31(29,30)18-8-5-16(6-9-18)23(2,3)4)28(26-15)21-11-12-25-20-10-7-17(24)14-19(20)21/h5-14,27H,1-4H3
InChIKeyNDTBAEVZTVVYBN-UHFFFAOYSA-N
MW438.53 g/mol
LogP4.97
Rot. Bonds4

About 4-tert-butyl-N-[2-(6-fluoroquinolin-4-yl)-5-methylpyrazol-3-yl]benzenesulfonamide

4-tert-butyl-N-[2-(6-fluoroquinolin-4-yl)-5-methylpyrazol-3-yl]benzenesulfonamide (PubChem CID 71730417) has the molecular formula C23H23FN4O2S and a molecular weight of 438.53 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-(6-fluoroquinolin-4-yl)-5-methylpyrazol-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[2-(6-fluoroquinolin-4-yl)-5-methylpyrazol-3-yl]benzenesulfonamide
PubChem CID71730417
Molecular FormulaC23H23FN4O2S
Molecular Weight438.53 g/mol
Exact Mass438.15
IUPAC Name4-tert-butyl-N-[2-(6-fluoroquinolin-4-yl)-5-methylpyrazol-3-yl]benzenesulfonamide
SMILESCc1cc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)n(-c2ccnc3ccc(F)cc23)n1
InChIInChI=1S/C23H23FN4O2S/c1-15-13-22(27-31(29,30)18-8-5-16(6-9-18)23(2,3)4)28(26-15)21-11-12-25-20-10-7-17(24)14-19(20)21/h5-14,27H,1-4H3
InChIKeyNDTBAEVZTVVYBN-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-[2-(6-fluoroquinolin-4-yl)-5-methylpyrazol-3-yl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[2-(6-fluoroquinolin-4-yl)-5-methylpyrazol-3-yl]benzenesulfonamide (CID 71730417) is 4-tert-butyl-N-[2-(6-fluoroquinolin-4-yl)-5-methylpyrazol-3-yl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[2-(6-fluoroquinolin-4-yl)-5-methylpyrazol-3-yl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[2-(6-fluoroquinolin-4-yl)-5-methylpyrazol-3-yl]benzenesulfonamide is Cc1cc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)n(-c2ccnc3ccc(F)cc23)n1.
What is the InChIKey of 4-tert-butyl-N-[2-(6-fluoroquinolin-4-yl)-5-methylpyrazol-3-yl]benzenesulfonamide?
The InChIKey is NDTBAEVZTVVYBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O2S/c1-15-13-22(27-31(29,30)18-8-5-16(6-9-18)23(2,3)4)28(26-15)21-11-12-25-20-10-7-17(24)14-19(20)21/h5-14,27H,1-4H3.
What are the key properties of 4-tert-butyl-N-[2-(6-fluoroquinolin-4-yl)-5-methylpyrazol-3-yl]benzenesulfonamide?
4-tert-butyl-N-[2-(6-fluoroquinolin-4-yl)-5-methylpyrazol-3-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-[2-(6-fluoroquinolin-4-yl)-5-methylpyrazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 71730417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).