4-tert-butyl-3-chloro-N-(5-methyl-2-quinolin-5-ylpyrazol-3-yl)benzenesulfonamide

C23H23ClN4O2S — CID 86694541

IUPAC4-tert-butyl-3-chloro-N-(5-methyl-2-quinolin-5-ylpyrazol-3-yl)benzenesulfonamide
SMILESCc1cc(NS(=O)(=O)c2ccc(C(C)(C)C)c(Cl)c2)n(-c2cccc3ncccc23)n1
InChIInChI=1S/C23H23ClN4O2S/c1-15-13-22(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/h5-14,27H,1-4H3
InChIKeyDMBYVPJRFYFHOU-UHFFFAOYSA-N
MW454.98 g/mol
LogP5.48
Rot. Bonds4

About 4-tert-butyl-3-chloro-N-(5-methyl-2-quinolin-5-ylpyrazol-3-yl)benzenesulfonamide

4-tert-butyl-3-chloro-N-(5-methyl-2-quinolin-5-ylpyrazol-3-yl)benzenesulfonamide (PubChem CID 86694541) has the molecular formula C23H23ClN4O2S and a molecular weight of 454.98 g/mol. Its IUPAC name is 4-tert-butyl-3-chloro-N-(5-methyl-2-quinolin-5-ylpyrazol-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-3-chloro-N-(5-methyl-2-quinolin-5-ylpyrazol-3-yl)benzenesulfonamide
PubChem CID86694541
Molecular FormulaC23H23ClN4O2S
Molecular Weight454.98 g/mol
Exact Mass454.12
IUPAC Name4-tert-butyl-3-chloro-N-(5-methyl-2-quinolin-5-ylpyrazol-3-yl)benzenesulfonamide
SMILESCc1cc(NS(=O)(=O)c2ccc(C(C)(C)C)c(Cl)c2)n(-c2cccc3ncccc23)n1
InChIInChI=1S/C23H23ClN4O2S/c1-15-13-22(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/h5-14,27H,1-4H3
InChIKeyDMBYVPJRFYFHOU-UHFFFAOYSA-N
XLogP5.48
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.98
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2-hydroxypropan-2-yl)-N-(5-methyl-2-quinolin-5-ylpyrazol-3-yl)benzenesulfonamide
CID 86694519
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
4-tert-butyl-N-(3-cyclopropyl-1-quinolin-5-ylpyrazol-5-yl)benzenesulfonamide
CID 86694531
4-tert-butyl-N-[3-[5-methyl-5-[4-[(5-methyl-2-quinolin-5-ylpyrazol-3-yl)sulfamoyl]phenoxy]hexan-2-yl]-1-quinolin-5-ylpyrazol-5-yl]benzenesulfonamide
CID 123421884
4-tert-butyl-N-(2-isoquinolin-5-yl-5-methylpyrazol-3-yl)benzenesulfonamide;4-tert-butyl-N-[5-methyl-2-(2-methylquinolin-5-yl)pyrazol-3-yl]benzenesulfonamide;4-(2-methylpropoxy)-N-(5-methyl-2-quinolin-5-ylpyrazol-3-yl)benzenesulfonamide;N-(5-methyl-2-quinolin-5-ylpyrazol-3-yl)-4-propan-2-yloxybenzenesulfonamide
CID 158062843
N-[2-(2-aminoquinolin-5-yl)-5-methylpyrazol-3-yl]-4-tert-butyl-3-fluorobenzenesulfonamide;4-tert-butyl-3-fluoro-N-[3-(fluoromethyl)-1-quinolin-5-ylpyrazol-5-yl]benzenesulfonamide;4-tert-butyl-N-[2-(8-fluoroquinolin-5-yl)-5-methylpyrazol-3-yl]benzenesulfonamide;4-tert-butyl-N-[2-(1-hydroxyquinolin-1-ium-5-yl)-5-methylpyrazol-3-yl]benzenesulfonamide
CID 161352546
5-[3-methyl-5-[(4-propan-2-ylphenyl)sulfonylmethyl]pyrazol-1-yl]quinoline
CID 159614813
4-tert-butyl-N-[3-(hydroxymethyl)-1-quinolin-5-ylpyrazol-5-yl]benzenesulfonamide;4-tert-butyl-N-[5-methyl-2-(4-methylquinolin-5-yl)pyrazol-3-yl]benzenesulfonamide;4-tert-butyl-N-(5-methyl-2-phthalazin-5-ylpyrazol-3-yl)benzenesulfonamide;3-fluoro-N-(5-methyl-2-quinolin-5-ylpyrazol-3-yl)-4-morpholin-4-ylbenzenesulfonamide
CID 159674767
4-tert-butyl-N-(2-isoquinolin-1-yl-5-methylpyrazol-3-yl)benzenesulfonamide
CID 71731689
N-[2-(4-aminoisoquinolin-1-yl)-5-methylpyrazol-3-yl]-4-tert-butylbenzenesulfonamide
CID 121263878
5-[5-[(4-tert-butyl-3-fluorophenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]quinoline;5-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-(difluoromethyl)pyrazol-1-yl]quinoline;1-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]-4-chloroisoquinoline;4-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]-8-fluoroquinoline
CID 159079854
N-(3-tert-butyl-1-methylpyrazol-5-yl)-3-chloro-4-methylbenzenesulfonamide
CID 3601933

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-chloro-N-(5-methyl-2-quinolin-5-ylpyrazol-3-yl)benzenesulfonamide?
The IUPAC name of 4-tert-butyl-3-chloro-N-(5-methyl-2-quinolin-5-ylpyrazol-3-yl)benzenesulfonamide (CID 86694541) is 4-tert-butyl-3-chloro-N-(5-methyl-2-quinolin-5-ylpyrazol-3-yl)benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-3-chloro-N-(5-methyl-2-quinolin-5-ylpyrazol-3-yl)benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-3-chloro-N-(5-methyl-2-quinolin-5-ylpyrazol-3-yl)benzenesulfonamide is Cc1cc(NS(=O)(=O)c2ccc(C(C)(C)C)c(Cl)c2)n(-c2cccc3ncccc23)n1.
What is the InChIKey of 4-tert-butyl-3-chloro-N-(5-methyl-2-quinolin-5-ylpyrazol-3-yl)benzenesulfonamide?
The InChIKey is DMBYVPJRFYFHOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O2S/c1-15-13-22(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/h5-14,27H,1-4H3.
What are the key properties of 4-tert-butyl-3-chloro-N-(5-methyl-2-quinolin-5-ylpyrazol-3-yl)benzenesulfonamide?
4-tert-butyl-3-chloro-N-(5-methyl-2-quinolin-5-ylpyrazol-3-yl)benzenesulfonamide has a molecular weight of 454.98 g/mol, XLogP of 5.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-chloro-N-(5-methyl-2-quinolin-5-ylpyrazol-3-yl)benzenesulfonamide is sourced from PubChem (CID 86694541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).