N-[3-(difluoromethyl)-1-quinolin-5-ylpyrazol-5-yl]-4-propan-2-ylbenzenesulfonamide

C22H20F2N4O2S — CID 71731686

IUPACN-[3-(difluoromethyl)-1-quinolin-5-ylpyrazol-5-yl]-4-propan-2-ylbenzenesulfonamide
SMILESCC(C)c1ccc(S(=O)(=O)Nc2cc(C(F)F)nn2-c2cccc3ncccc23)cc1
InChIInChI=1S/C22H20F2N4O2S/c1-14(2)15-8-10-16(11-9-15)31(29,30)27-21-13-19(22(23)24)26-28(21)20-7-3-6-18-17(20)5-4-12-25-18/h3-14,22,27H,1-2H3
InChIKeyHCDLXHKEODDCQG-UHFFFAOYSA-N
MW442.49 g/mol
LogP5.28
Rot. Bonds6

About N-[3-(difluoromethyl)-1-quinolin-5-ylpyrazol-5-yl]-4-propan-2-ylbenzenesulfonamide

N-[3-(difluoromethyl)-1-quinolin-5-ylpyrazol-5-yl]-4-propan-2-ylbenzenesulfonamide (PubChem CID 71731686) has the molecular formula C22H20F2N4O2S and a molecular weight of 442.49 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-1-quinolin-5-ylpyrazol-5-yl]-4-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(difluoromethyl)-1-quinolin-5-ylpyrazol-5-yl]-4-propan-2-ylbenzenesulfonamide
PubChem CID71731686
Molecular FormulaC22H20F2N4O2S
Molecular Weight442.49 g/mol
Exact Mass442.13
IUPAC NameN-[3-(difluoromethyl)-1-quinolin-5-ylpyrazol-5-yl]-4-propan-2-ylbenzenesulfonamide
SMILESCC(C)c1ccc(S(=O)(=O)Nc2cc(C(F)F)nn2-c2cccc3ncccc23)cc1
InChIInChI=1S/C22H20F2N4O2S/c1-14(2)15-8-10-16(11-9-15)31(29,30)27-21-13-19(22(23)24)26-28(21)20-7-3-6-18-17(20)5-4-12-25-18/h3-14,22,27H,1-2H3
InChIKeyHCDLXHKEODDCQG-UHFFFAOYSA-N
XLogP5.28
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.49
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(difluoromethyl)-1-quinolin-5-ylpyrazol-5-yl]-4-propan-2-ylbenzenesulfonamide?
The IUPAC name of N-[3-(difluoromethyl)-1-quinolin-5-ylpyrazol-5-yl]-4-propan-2-ylbenzenesulfonamide (CID 71731686) is N-[3-(difluoromethyl)-1-quinolin-5-ylpyrazol-5-yl]-4-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for N-[3-(difluoromethyl)-1-quinolin-5-ylpyrazol-5-yl]-4-propan-2-ylbenzenesulfonamide?
The canonical SMILES for N-[3-(difluoromethyl)-1-quinolin-5-ylpyrazol-5-yl]-4-propan-2-ylbenzenesulfonamide is CC(C)c1ccc(S(=O)(=O)Nc2cc(C(F)F)nn2-c2cccc3ncccc23)cc1.
What is the InChIKey of N-[3-(difluoromethyl)-1-quinolin-5-ylpyrazol-5-yl]-4-propan-2-ylbenzenesulfonamide?
The InChIKey is HCDLXHKEODDCQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N4O2S/c1-14(2)15-8-10-16(11-9-15)31(29,30)27-21-13-19(22(23)24)26-28(21)20-7-3-6-18-17(20)5-4-12-25-18/h3-14,22,27H,1-2H3.
What are the key properties of N-[3-(difluoromethyl)-1-quinolin-5-ylpyrazol-5-yl]-4-propan-2-ylbenzenesulfonamide?
N-[3-(difluoromethyl)-1-quinolin-5-ylpyrazol-5-yl]-4-propan-2-ylbenzenesulfonamide has a molecular weight of 442.49 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(difluoromethyl)-1-quinolin-5-ylpyrazol-5-yl]-4-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 71731686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).