3-fluoro-N-(5-methyl-2-quinolin-5-ylpyrazol-3-yl)-4-propan-2-yloxybenzenesulfonamide

C22H21FN4O3S — CID 71731828

IUPAC3-fluoro-N-(5-methyl-2-quinolin-5-ylpyrazol-3-yl)-4-propan-2-yloxybenzenesulfonamide
SMILESCc1cc(NS(=O)(=O)c2ccc(OC(C)C)c(F)c2)n(-c2cccc3ncccc23)n1
InChIInChI=1S/C22H21FN4O3S/c1-14(2)30-21-10-9-16(13-18(21)23)31(28,29)26-22-12-15(3)25-27(22)20-8-4-7-19-17(20)6-5-11-24-19/h4-14,26H,1-3H3
InChIKeyWRJDCGGOVQVUIM-UHFFFAOYSA-N
MW440.50 g/mol
LogP4.46
Rot. Bonds6

About 3-fluoro-N-(5-methyl-2-quinolin-5-ylpyrazol-3-yl)-4-propan-2-yloxybenzenesulfonamide

3-fluoro-N-(5-methyl-2-quinolin-5-ylpyrazol-3-yl)-4-propan-2-yloxybenzenesulfonamide (PubChem CID 71731828) has the molecular formula C22H21FN4O3S and a molecular weight of 440.50 g/mol. Its IUPAC name is 3-fluoro-N-(5-methyl-2-quinolin-5-ylpyrazol-3-yl)-4-propan-2-yloxybenzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-N-(5-methyl-2-quinolin-5-ylpyrazol-3-yl)-4-propan-2-yloxybenzenesulfonamide
PubChem CID71731828
Molecular FormulaC22H21FN4O3S
Molecular Weight440.50 g/mol
Exact Mass440.13
IUPAC Name3-fluoro-N-(5-methyl-2-quinolin-5-ylpyrazol-3-yl)-4-propan-2-yloxybenzenesulfonamide
SMILESCc1cc(NS(=O)(=O)c2ccc(OC(C)C)c(F)c2)n(-c2cccc3ncccc23)n1
InChIInChI=1S/C22H21FN4O3S/c1-14(2)30-21-10-9-16(13-18(21)23)31(28,29)26-22-12-15(3)25-27(22)20-8-4-7-19-17(20)6-5-11-24-19/h4-14,26H,1-3H3
InChIKeyWRJDCGGOVQVUIM-UHFFFAOYSA-N
XLogP4.46
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-(5-methyl-2-quinolin-5-ylpyrazol-3-yl)-4-propan-2-yloxybenzenesulfonamide?
The IUPAC name of 3-fluoro-N-(5-methyl-2-quinolin-5-ylpyrazol-3-yl)-4-propan-2-yloxybenzenesulfonamide (CID 71731828) is 3-fluoro-N-(5-methyl-2-quinolin-5-ylpyrazol-3-yl)-4-propan-2-yloxybenzenesulfonamide.
What is the SMILES notation for 3-fluoro-N-(5-methyl-2-quinolin-5-ylpyrazol-3-yl)-4-propan-2-yloxybenzenesulfonamide?
The canonical SMILES for 3-fluoro-N-(5-methyl-2-quinolin-5-ylpyrazol-3-yl)-4-propan-2-yloxybenzenesulfonamide is Cc1cc(NS(=O)(=O)c2ccc(OC(C)C)c(F)c2)n(-c2cccc3ncccc23)n1.
What is the InChIKey of 3-fluoro-N-(5-methyl-2-quinolin-5-ylpyrazol-3-yl)-4-propan-2-yloxybenzenesulfonamide?
The InChIKey is WRJDCGGOVQVUIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O3S/c1-14(2)30-21-10-9-16(13-18(21)23)31(28,29)26-22-12-15(3)25-27(22)20-8-4-7-19-17(20)6-5-11-24-19/h4-14,26H,1-3H3.
What are the key properties of 3-fluoro-N-(5-methyl-2-quinolin-5-ylpyrazol-3-yl)-4-propan-2-yloxybenzenesulfonamide?
3-fluoro-N-(5-methyl-2-quinolin-5-ylpyrazol-3-yl)-4-propan-2-yloxybenzenesulfonamide has a molecular weight of 440.50 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-(5-methyl-2-quinolin-5-ylpyrazol-3-yl)-4-propan-2-yloxybenzenesulfonamide is sourced from PubChem (CID 71731828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).