4-tert-butyl-N-[3-(difluoromethyl)-1-quinolin-5-ylpyrazol-5-yl]benzenesulfonamide

C23H22F2N4O2S — CID 71730293

IUPAC4-tert-butyl-N-[3-(difluoromethyl)-1-quinolin-5-ylpyrazol-5-yl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2cc(C(F)F)nn2-c2cccc3ncccc23)cc1
InChIInChI=1S/C23H22F2N4O2S/c1-23(2,3)15-9-11-16(12-10-15)32(30,31)28-21-14-19(22(24)25)27-29(21)20-8-4-7-18-17(20)6-5-13-26-18/h4-14,22,28H,1-3H3
InChIKeyMUTDAHYJEMYSNM-UHFFFAOYSA-N
MW456.52 g/mol
LogP5.46
Rot. Bonds5

About 4-tert-butyl-N-[3-(difluoromethyl)-1-quinolin-5-ylpyrazol-5-yl]benzenesulfonamide

4-tert-butyl-N-[3-(difluoromethyl)-1-quinolin-5-ylpyrazol-5-yl]benzenesulfonamide (PubChem CID 71730293) has the molecular formula C23H22F2N4O2S and a molecular weight of 456.52 g/mol. Its IUPAC name is 4-tert-butyl-N-[3-(difluoromethyl)-1-quinolin-5-ylpyrazol-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[3-(difluoromethyl)-1-quinolin-5-ylpyrazol-5-yl]benzenesulfonamide
PubChem CID71730293
Molecular FormulaC23H22F2N4O2S
Molecular Weight456.52 g/mol
Exact Mass456.14
IUPAC Name4-tert-butyl-N-[3-(difluoromethyl)-1-quinolin-5-ylpyrazol-5-yl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2cc(C(F)F)nn2-c2cccc3ncccc23)cc1
InChIInChI=1S/C23H22F2N4O2S/c1-23(2,3)15-9-11-16(12-10-15)32(30,31)28-21-14-19(22(24)25)27-29(21)20-8-4-7-18-17(20)6-5-13-26-18/h4-14,22,28H,1-3H3
InChIKeyMUTDAHYJEMYSNM-UHFFFAOYSA-N
XLogP5.46
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.52
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(tert-butyl)-4-[5-(pyridin-2-ylamino)quinolin-3-yl]benzenesulfonamide
CID 16750106
6-(4-Tert-butylphenyl)sulfonyl-7-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine
CID 62707362
4-(5-(Pyridin-2-ylamino)quinolin-3-yl)benzenesulfonamide
CID 44444038
4-methyl-N-[6-(1-methylindol-7-yl)pyridazin-3-yl]benzenesulfonamide
CID 147928416
4-methyl-N-(6-quinolin-8-ylpyridazin-3-yl)benzenesulfonamide
CID 149094700
2,4-difluoro-N-[2-methyl-5-[2-[(1-methylpyrazol-3-yl)amino]-4-pyridinyl]-3-pyridinyl]benzenesulfonamide
CID 118249359
US10112926, Example 1
CID 118470282
N-[4-[5-amino-1-(4-methylphenyl)pyrazol-3-yl]phenyl]quinoline-8-sulfonamide
CID 44312757
N-[(3Z)-1-ethyl-1,2-dihydro-3H-pyrazolo[3,4-b]quinolin-3-ylidene]-4-methylbenzenesulfonamide
CID 4904185
N-(2-ethylpyrazol-3-yl)-6-(4-morpholin-4-ylsulfonylphenyl)quinolin-4-amine
CID 134153741
US10112926, Example 30
CID 118470588
N-(2,5-dimethylpyrazol-3-yl)quinoline-8-sulfonamide
CID 4686459

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[3-(difluoromethyl)-1-quinolin-5-ylpyrazol-5-yl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[3-(difluoromethyl)-1-quinolin-5-ylpyrazol-5-yl]benzenesulfonamide (CID 71730293) is 4-tert-butyl-N-[3-(difluoromethyl)-1-quinolin-5-ylpyrazol-5-yl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[3-(difluoromethyl)-1-quinolin-5-ylpyrazol-5-yl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[3-(difluoromethyl)-1-quinolin-5-ylpyrazol-5-yl]benzenesulfonamide is CC(C)(C)c1ccc(S(=O)(=O)Nc2cc(C(F)F)nn2-c2cccc3ncccc23)cc1.
What is the InChIKey of 4-tert-butyl-N-[3-(difluoromethyl)-1-quinolin-5-ylpyrazol-5-yl]benzenesulfonamide?
The InChIKey is MUTDAHYJEMYSNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N4O2S/c1-23(2,3)15-9-11-16(12-10-15)32(30,31)28-21-14-19(22(24)25)27-29(21)20-8-4-7-18-17(20)6-5-13-26-18/h4-14,22,28H,1-3H3.
What are the key properties of 4-tert-butyl-N-[3-(difluoromethyl)-1-quinolin-5-ylpyrazol-5-yl]benzenesulfonamide?
4-tert-butyl-N-[3-(difluoromethyl)-1-quinolin-5-ylpyrazol-5-yl]benzenesulfonamide has a molecular weight of 456.52 g/mol, XLogP of 5.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[3-(difluoromethyl)-1-quinolin-5-ylpyrazol-5-yl]benzenesulfonamide is sourced from PubChem (CID 71730293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).