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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Related Compounds

CID 59618681
CID 59618681
6-(4-Tert-butylphenyl)sulfonyl-7-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine
CID 62707362
2,4-difluoro-N-[2-methyl-5-[2-[(1-methylpyrazol-3-yl)amino]-4-pyridinyl]-3-pyridinyl]benzenesulfonamide
CID 118249359
N-[4-[5-amino-1-(4-methylphenyl)pyrazol-3-yl]phenyl]quinoline-8-sulfonamide
CID 44312757
N-[2-(3,5-Dimethyl-1H-pyrazol-1-yl)-8-quinolinyl]-4-methylbenzenesulfonamide
CID 1070476
N-(2-phenylpyrazol-3-yl)-4-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzenesulfonamide
CID 73346374
N-[7-(1-methylpyrazol-4-yl)-1,5-naphthyridin-2-yl]-4-(trifluoromethyl)benzenesulfonamide
CID 122184267
4-methyl-N-[7-(1-methylpyrazol-4-yl)-1,5-naphthyridin-2-yl]benzenesulfonamide
CID 122184268
N-[3-(1-methylpyrazol-4-yl)-1,6-naphthyridin-5-yl]-4-(trifluoromethyl)benzenesulfonamide
CID 122184281
4-methyl-N-[3-(1-methylpyrazol-4-yl)-1,6-naphthyridin-5-yl]benzenesulfonamide
CID 122184282
2,5-Dimethyl-4-quinolinyl-sulfaphenazole
CID 472410
4-[(6-methyl-4-quinolyl)amino]-N-(2-phenylpyrazol-3-yl)benzenesulfonamide
CID 492284

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).