N-[2-(2-aminoquinolin-5-yl)-5-methylpyrazol-3-yl]-4-tert-butylbenzenesulfonamide;4-tert-butyl-3-fluoro-N-[5-methyl-2-(1-oxidoquinolin-1-ium-5-yl)pyrazol-3-yl]benzenesulfonamide;4-tert-butyl-3-fluoro-N-(5-methyl-2-quinolin-5-ylpyrazol-3-yl)benzenesulfonamide

C69H71F2N13O7S3 — CID 158839306

IUPACN-[2-(2-aminoquinolin-5-yl)-5-methylpyrazol-3-yl]-4-tert-butylbenzenesulfonamide;4-tert-butyl-3-fluoro-N-[5-methyl-2-(1-oxidoquinolin-1-ium-5-yl)pyrazol-3-yl]benzenesulfonamide;4-tert-butyl-3-fluoro-N-(5-methyl-2-quinolin-5-ylpyrazol-3-yl)benzenesulfonamide
SMILESCc1cc(NS(=O)(=O)c2ccc(C(C)(C)C)c(F)c2)n(-c2cccc3c2ccc[n+]3[O-])n1.Cc1cc(NS(=O)(=O)c2ccc(C(C)(C)C)c(F)c2)n(-c2cccc3ncccc23)n1.Cc1cc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)n(-c2cccc3nc(N)ccc23)n1
InChIInChI=1S/C23H23FN4O3S.C23H23FN4O2S.C23H25N5O2S/c1-15-13-22(26-32(30,31)16-10-11-18(19(24)14-16)23(2,3)4)28(25-15)21-9-5-8-20-17(21)7-6-12-27(20)29;1-15-13-22(28(26-15)21-9-5-8-20-17(21)7-6-12-25-20)27-31(29,30)16-10-11-18(19(24)14-16)23(2,3)4;1-15-14-22(27-31(29,30)17-10-8-16(9-11-17)23(2,3)4)28(26-15)20-7-5-6-19-18(20)12-13-21(24)25-19/h5-14,26H,1-4H3;5-14,27H,1-4H3;5-14,27H,1-4H3,(H2,24,25)
InChIKeyWJTFRPYKEXAKDZ-UHFFFAOYSA-N
MW1328.61 g/mol
LogP13.58
Rot. Bonds12

About N-[2-(2-aminoquinolin-5-yl)-5-methylpyrazol-3-yl]-4-tert-butylbenzenesulfonamide;4-tert-butyl-3-fluoro-N-[5-methyl-2-(1-oxidoquinolin-1-ium-5-yl)pyrazol-3-yl]benzenesulfonamide;4-tert-butyl-3-fluoro-N-(5-methyl-2-quinolin-5-ylpyrazol-3-yl)benzenesulfonamide

N-[2-(2-aminoquinolin-5-yl)-5-methylpyrazol-3-yl]-4-tert-butylbenzenesulfonamide;4-tert-butyl-3-fluoro-N-[5-methyl-2-(1-oxidoquinolin-1-ium-5-yl)pyrazol-3-yl]benzenesulfonamide;4-tert-butyl-3-fluoro-N-(5-methyl-2-quinolin-5-ylpyrazol-3-yl)benzenesulfonamide (PubChem CID 158839306) has the molecular formula C69H71F2N13O7S3 and a molecular weight of 1328.61 g/mol. Its IUPAC name is N-[2-(2-aminoquinolin-5-yl)-5-methylpyrazol-3-yl]-4-tert-butylbenzenesulfonamide;4-tert-butyl-3-fluoro-N-[5-methyl-2-(1-oxidoquinolin-1-ium-5-yl)pyrazol-3-yl]benzenesulfonamide;4-tert-butyl-3-fluoro-N-(5-methyl-2-quinolin-5-ylpyrazol-3-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(2-aminoquinolin-5-yl)-5-methylpyrazol-3-yl]-4-tert-butylbenzenesulfonamide;4-tert-butyl-3-fluoro-N-[5-methyl-2-(1-oxidoquinolin-1-ium-5-yl)pyrazol-3-yl]benzenesulfonamide;4-tert-butyl-3-fluoro-N-(5-methyl-2-quinolin-5-ylpyrazol-3-yl)benzenesulfonamide
PubChem CID158839306
Molecular FormulaC69H71F2N13O7S3
Molecular Weight1328.61 g/mol
Exact Mass1327.47
IUPAC NameN-[2-(2-aminoquinolin-5-yl)-5-methylpyrazol-3-yl]-4-tert-butylbenzenesulfonamide;4-tert-butyl-3-fluoro-N-[5-methyl-2-(1-oxidoquinolin-1-ium-5-yl)pyrazol-3-yl]benzenesulfonamide;4-tert-butyl-3-fluoro-N-(5-methyl-2-quinolin-5-ylpyrazol-3-yl)benzenesulfonamide
SMILESCc1cc(NS(=O)(=O)c2ccc(C(C)(C)C)c(F)c2)n(-c2cccc3c2ccc[n+]3[O-])n1.Cc1cc(NS(=O)(=O)c2ccc(C(C)(C)C)c(F)c2)n(-c2cccc3ncccc23)n1.Cc1cc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)n(-c2cccc3nc(N)ccc23)n1
InChIInChI=1S/C23H23FN4O3S.C23H23FN4O2S.C23H25N5O2S/c1-15-13-22(26-32(30,31)16-10-11-18(19(24)14-16)23(2,3)4)28(25-15)21-9-5-8-20-17(21)7-6-12-27(20)29;1-15-13-22(28(26-15)21-9-5-8-20-17(21)7-6-12-25-20)27-31(29,30)16-10-11-18(19(24)14-16)23(2,3)4;1-15-14-22(27-31(29,30)17-10-8-16(9-11-17)23(2,3)4)28(26-15)20-7-5-6-19-18(20)12-13-21(24)25-19/h5-14,26H,1-4H3;5-14,27H,1-4H3;5-14,27H,1-4H3,(H2,24,25)
InChIKeyWJTFRPYKEXAKDZ-UHFFFAOYSA-N
XLogP13.58
TPSA270.71 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001328.61
LogP ≤ 513.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-[2-(2-aminoquinolin-5-yl)-5-methylpyrazol-3-yl]-4-tert-butylbenzenesulfonamide;4-tert-butyl-3-fluoro-N-[5-methyl-2-(1-oxidoquinolin-1-ium-5-yl)pyrazol-3-yl]benzenesulfonamide;4-tert-butyl-3-fluoro-N-(5-methyl-2-quinolin-5-ylpyrazol-3-yl)benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-aminoquinolin-5-yl)-5-methylpyrazol-3-yl]-4-tert-butylbenzenesulfonamide;4-tert-butyl-3-fluoro-N-[5-methyl-2-(1-oxidoquinolin-1-ium-5-yl)pyrazol-3-yl]benzenesulfonamide;4-tert-butyl-3-fluoro-N-(5-methyl-2-quinolin-5-ylpyrazol-3-yl)benzenesulfonamide?
The IUPAC name of N-[2-(2-aminoquinolin-5-yl)-5-methylpyrazol-3-yl]-4-tert-butylbenzenesulfonamide;4-tert-butyl-3-fluoro-N-[5-methyl-2-(1-oxidoquinolin-1-ium-5-yl)pyrazol-3-yl]benzenesulfonamide;4-tert-butyl-3-fluoro-N-(5-methyl-2-quinolin-5-ylpyrazol-3-yl)benzenesulfonamide (CID 158839306) is N-[2-(2-aminoquinolin-5-yl)-5-methylpyrazol-3-yl]-4-tert-butylbenzenesulfonamide;4-tert-butyl-3-fluoro-N-[5-methyl-2-(1-oxidoquinolin-1-ium-5-yl)pyrazol-3-yl]benzenesulfonamide;4-tert-butyl-3-fluoro-N-(5-methyl-2-quinolin-5-ylpyrazol-3-yl)benzenesulfonamide.
What is the SMILES notation for N-[2-(2-aminoquinolin-5-yl)-5-methylpyrazol-3-yl]-4-tert-butylbenzenesulfonamide;4-tert-butyl-3-fluoro-N-[5-methyl-2-(1-oxidoquinolin-1-ium-5-yl)pyrazol-3-yl]benzenesulfonamide;4-tert-butyl-3-fluoro-N-(5-methyl-2-quinolin-5-ylpyrazol-3-yl)benzenesulfonamide?
The canonical SMILES for N-[2-(2-aminoquinolin-5-yl)-5-methylpyrazol-3-yl]-4-tert-butylbenzenesulfonamide;4-tert-butyl-3-fluoro-N-[5-methyl-2-(1-oxidoquinolin-1-ium-5-yl)pyrazol-3-yl]benzenesulfonamide;4-tert-butyl-3-fluoro-N-(5-methyl-2-quinolin-5-ylpyrazol-3-yl)benzenesulfonamide is Cc1cc(NS(=O)(=O)c2ccc(C(C)(C)C)c(F)c2)n(-c2cccc3c2ccc[n+]3[O-])n1.Cc1cc(NS(=O)(=O)c2ccc(C(C)(C)C)c(F)c2)n(-c2cccc3ncccc23)n1.Cc1cc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)n(-c2cccc3nc(N)ccc23)n1.
What is the InChIKey of N-[2-(2-aminoquinolin-5-yl)-5-methylpyrazol-3-yl]-4-tert-butylbenzenesulfonamide;4-tert-butyl-3-fluoro-N-[5-methyl-2-(1-oxidoquinolin-1-ium-5-yl)pyrazol-3-yl]benzenesulfonamide;4-tert-butyl-3-fluoro-N-(5-methyl-2-quinolin-5-ylpyrazol-3-yl)benzenesulfonamide?
The InChIKey is WJTFRPYKEXAKDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O3S.C23H23FN4O2S.C23H25N5O2S/c1-15-13-22(26-32(30,31)16-10-11-18(19(24)14-16)23(2,3)4)28(25-15)21-9-5-8-20-17(21)7-6-12-27(20)29;1-15-13-22(28(26-15)21-9-5-8-20-17(21)7-6-12-25-20)27-31(29,30)16-10-11-18(19(24)14-16)23(2,3)4;1-15-14-22(27-31(29,30)17-10-8-16(9-11-17)23(2,3)4)28(26-15)20-7-5-6-19-18(20)12-13-21(24)25-19/h5-14,26H,1-4H3;5-14,27H,1-4H3;5-14,27H,1-4H3,(H2,24,25).
What are the key properties of N-[2-(2-aminoquinolin-5-yl)-5-methylpyrazol-3-yl]-4-tert-butylbenzenesulfonamide;4-tert-butyl-3-fluoro-N-[5-methyl-2-(1-oxidoquinolin-1-ium-5-yl)pyrazol-3-yl]benzenesulfonamide;4-tert-butyl-3-fluoro-N-(5-methyl-2-quinolin-5-ylpyrazol-3-yl)benzenesulfonamide?
N-[2-(2-aminoquinolin-5-yl)-5-methylpyrazol-3-yl]-4-tert-butylbenzenesulfonamide;4-tert-butyl-3-fluoro-N-[5-methyl-2-(1-oxidoquinolin-1-ium-5-yl)pyrazol-3-yl]benzenesulfonamide;4-tert-butyl-3-fluoro-N-(5-methyl-2-quinolin-5-ylpyrazol-3-yl)benzenesulfonamide has a molecular weight of 1328.61 g/mol, XLogP of 13.58, 12 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-aminoquinolin-5-yl)-5-methylpyrazol-3-yl]-4-tert-butylbenzenesulfonamide;4-tert-butyl-3-fluoro-N-[5-methyl-2-(1-oxidoquinolin-1-ium-5-yl)pyrazol-3-yl]benzenesulfonamide;4-tert-butyl-3-fluoro-N-(5-methyl-2-quinolin-5-ylpyrazol-3-yl)benzenesulfonamide is sourced from PubChem (CID 158839306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).