N-[2-(8-aminoquinolin-5-yl)-5-methylpyrazol-3-yl]-4-tert-butyl-3-fluorobenzenesulfonamide

C23H24FN5O2S — CID 71680611

IUPACN-[2-(8-aminoquinolin-5-yl)-5-methylpyrazol-3-yl]-4-tert-butyl-3-fluorobenzenesulfonamide
SMILESCc1cc(NS(=O)(=O)c2ccc(C(C)(C)C)c(F)c2)n(-c2ccc(N)c3ncccc23)n1
InChIInChI=1S/C23H24FN5O2S/c1-14-12-21(28-32(30,31)15-7-8-17(18(24)13-15)23(2,3)4)29(27-14)20-10-9-19(25)22-16(20)6-5-11-26-22/h5-13,28H,25H2,1-4H3
InChIKeyCHEQBQQLOQJKJF-UHFFFAOYSA-N
MW453.54 g/mol
LogP4.55
Rot. Bonds4

About N-[2-(8-aminoquinolin-5-yl)-5-methylpyrazol-3-yl]-4-tert-butyl-3-fluorobenzenesulfonamide

N-[2-(8-aminoquinolin-5-yl)-5-methylpyrazol-3-yl]-4-tert-butyl-3-fluorobenzenesulfonamide (PubChem CID 71680611) has the molecular formula C23H24FN5O2S and a molecular weight of 453.54 g/mol. Its IUPAC name is N-[2-(8-aminoquinolin-5-yl)-5-methylpyrazol-3-yl]-4-tert-butyl-3-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(8-aminoquinolin-5-yl)-5-methylpyrazol-3-yl]-4-tert-butyl-3-fluorobenzenesulfonamide
PubChem CID71680611
Molecular FormulaC23H24FN5O2S
Molecular Weight453.54 g/mol
Exact Mass453.16
IUPAC NameN-[2-(8-aminoquinolin-5-yl)-5-methylpyrazol-3-yl]-4-tert-butyl-3-fluorobenzenesulfonamide
SMILESCc1cc(NS(=O)(=O)c2ccc(C(C)(C)C)c(F)c2)n(-c2ccc(N)c3ncccc23)n1
InChIInChI=1S/C23H24FN5O2S/c1-14-12-21(28-32(30,31)15-7-8-17(18(24)13-15)23(2,3)4)29(27-14)20-10-9-19(25)22-16(20)6-5-11-26-22/h5-13,28H,25H2,1-4H3
InChIKeyCHEQBQQLOQJKJF-UHFFFAOYSA-N
XLogP4.55
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(8-aminoquinolin-5-yl)-5-methylpyrazol-3-yl]-4-tert-butyl-3-fluorobenzenesulfonamide?
The IUPAC name of N-[2-(8-aminoquinolin-5-yl)-5-methylpyrazol-3-yl]-4-tert-butyl-3-fluorobenzenesulfonamide (CID 71680611) is N-[2-(8-aminoquinolin-5-yl)-5-methylpyrazol-3-yl]-4-tert-butyl-3-fluorobenzenesulfonamide.
What is the SMILES notation for N-[2-(8-aminoquinolin-5-yl)-5-methylpyrazol-3-yl]-4-tert-butyl-3-fluorobenzenesulfonamide?
The canonical SMILES for N-[2-(8-aminoquinolin-5-yl)-5-methylpyrazol-3-yl]-4-tert-butyl-3-fluorobenzenesulfonamide is Cc1cc(NS(=O)(=O)c2ccc(C(C)(C)C)c(F)c2)n(-c2ccc(N)c3ncccc23)n1.
What is the InChIKey of N-[2-(8-aminoquinolin-5-yl)-5-methylpyrazol-3-yl]-4-tert-butyl-3-fluorobenzenesulfonamide?
The InChIKey is CHEQBQQLOQJKJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN5O2S/c1-14-12-21(28-32(30,31)15-7-8-17(18(24)13-15)23(2,3)4)29(27-14)20-10-9-19(25)22-16(20)6-5-11-26-22/h5-13,28H,25H2,1-4H3.
What are the key properties of N-[2-(8-aminoquinolin-5-yl)-5-methylpyrazol-3-yl]-4-tert-butyl-3-fluorobenzenesulfonamide?
N-[2-(8-aminoquinolin-5-yl)-5-methylpyrazol-3-yl]-4-tert-butyl-3-fluorobenzenesulfonamide has a molecular weight of 453.54 g/mol, XLogP of 4.55, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(8-aminoquinolin-5-yl)-5-methylpyrazol-3-yl]-4-tert-butyl-3-fluorobenzenesulfonamide is sourced from PubChem (CID 71680611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).