N-[2-(3,5-dimethylpyrazol-1-yl)quinolin-8-yl]-4-methylbenzenesulfonamide

C21H20N4O2S — CID 1070476

IUPACN-[2-(3,5-dimethylpyrazol-1-yl)quinolin-8-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cccc3ccc(-n4nc(C)cc4C)nc23)cc1
InChIInChI=1S/C21H20N4O2S/c1-14-7-10-18(11-8-14)28(26,27)24-19-6-4-5-17-9-12-20(22-21(17)19)25-16(3)13-15(2)23-25/h4-13,24H,1-3H3
InChIKeyYOHYORAEXPNUJY-UHFFFAOYSA-N
MW392.48 g/mol
LogP4.15
Rot. Bonds4

About N-[2-(3,5-dimethylpyrazol-1-yl)quinolin-8-yl]-4-methylbenzenesulfonamide

N-[2-(3,5-dimethylpyrazol-1-yl)quinolin-8-yl]-4-methylbenzenesulfonamide (PubChem CID 1070476) has the molecular formula C21H20N4O2S and a molecular weight of 392.48 g/mol. Its IUPAC name is N-[2-(3,5-dimethylpyrazol-1-yl)quinolin-8-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(3,5-dimethylpyrazol-1-yl)quinolin-8-yl]-4-methylbenzenesulfonamide
PubChem CID1070476
Molecular FormulaC21H20N4O2S
Molecular Weight392.48 g/mol
Exact Mass392.13
IUPAC NameN-[2-(3,5-dimethylpyrazol-1-yl)quinolin-8-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cccc3ccc(-n4nc(C)cc4C)nc23)cc1
InChIInChI=1S/C21H20N4O2S/c1-14-7-10-18(11-8-14)28(26,27)24-19-6-4-5-17-9-12-20(22-21(17)19)25-16(3)13-15(2)23-25/h4-13,24H,1-3H3
InChIKeyYOHYORAEXPNUJY-UHFFFAOYSA-N
XLogP4.15
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-dimethylpyrazol-1-yl)quinolin-8-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[2-(3,5-dimethylpyrazol-1-yl)quinolin-8-yl]-4-methylbenzenesulfonamide (CID 1070476) is N-[2-(3,5-dimethylpyrazol-1-yl)quinolin-8-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-(3,5-dimethylpyrazol-1-yl)quinolin-8-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[2-(3,5-dimethylpyrazol-1-yl)quinolin-8-yl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2cccc3ccc(-n4nc(C)cc4C)nc23)cc1.
What is the InChIKey of N-[2-(3,5-dimethylpyrazol-1-yl)quinolin-8-yl]-4-methylbenzenesulfonamide?
The InChIKey is YOHYORAEXPNUJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2S/c1-14-7-10-18(11-8-14)28(26,27)24-19-6-4-5-17-9-12-20(22-21(17)19)25-16(3)13-15(2)23-25/h4-13,24H,1-3H3.
What are the key properties of N-[2-(3,5-dimethylpyrazol-1-yl)quinolin-8-yl]-4-methylbenzenesulfonamide?
N-[2-(3,5-dimethylpyrazol-1-yl)quinolin-8-yl]-4-methylbenzenesulfonamide has a molecular weight of 392.48 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-dimethylpyrazol-1-yl)quinolin-8-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 1070476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).