3-chloro-4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-N-(5-fluoro-2-pyridinyl)benzenesulfonamide

C21H15Cl2FN4O3S — CID 71720484

IUPAC3-chloro-4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-N-(5-fluoro-2-pyridinyl)benzenesulfonamide
SMILESCn1nccc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2ccc(F)cn2)cc1Cl
InChIInChI=1S/C21H15Cl2FN4O3S/c1-28-18(8-9-26-28)16-10-13(22)2-5-19(16)31-20-6-4-15(11-17(20)23)32(29,30)27-21-7-3-14(24)12-25-21/h2-12H,1H3,(H,25,27)
InChIKeyMCQUTXDBIHRCOI-UHFFFAOYSA-N
MW493.35 g/mol
LogP5.52
Rot. Bonds6

About 3-chloro-4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-N-(5-fluoro-2-pyridinyl)benzenesulfonamide

3-chloro-4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-N-(5-fluoro-2-pyridinyl)benzenesulfonamide (PubChem CID 71720484) has the molecular formula C21H15Cl2FN4O3S and a molecular weight of 493.35 g/mol. Its IUPAC name is 3-chloro-4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-N-(5-fluoro-2-pyridinyl)benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-N-(5-fluoro-2-pyridinyl)benzenesulfonamide
PubChem CID71720484
Molecular FormulaC21H15Cl2FN4O3S
Molecular Weight493.35 g/mol
Exact Mass492.02
IUPAC Name3-chloro-4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-N-(5-fluoro-2-pyridinyl)benzenesulfonamide
SMILESCn1nccc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2ccc(F)cn2)cc1Cl
InChIInChI=1S/C21H15Cl2FN4O3S/c1-28-18(8-9-26-28)16-10-13(22)2-5-19(16)31-20-6-4-15(11-17(20)23)32(29,30)27-21-7-3-14(24)12-25-21/h2-12H,1H3,(H,25,27)
InChIKeyMCQUTXDBIHRCOI-UHFFFAOYSA-N
XLogP5.52
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.35
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-chloro-4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-N-pyridazin-3-ylbenzenesulfonamide
CID 71719863
5-chloro-4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
CID 46841501
5-chloro-4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 71716265
4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71716866
4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-3-cyano-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 71719390
3-cyano-N-(5-fluoro-2-pyridinyl)-4-(2,4,5-trifluorophenoxy)benzenesulfonamide
CID 118009963
5,6-dichloro-N-(5-fluoro-2-pyridinyl)pyridine-3-sulfonamide
CID 64687580
4-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-3-cyano-N-(5-fluoro-2-pyridinyl)benzenesulfonamide
CID 118009965
3-cyano-4-(2-fluoro-5-methoxyphenoxy)-N-(5-fluoro-2-pyridinyl)benzenesulfonamide
CID 118009989
2-chloro-4-[(5-fluoro-2-pyridinyl)sulfamoyl]benzoic acid
CID 107090141
3-cyano-4-(2-fluorophenoxy)-N-(5-fluoro-2-pyridinyl)benzenesulfonamide
CID 118009901
N-(5-chloro-2-pyridinyl)-3,4-difluorobenzenesulfonamide
CID 19683191

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-N-(5-fluoro-2-pyridinyl)benzenesulfonamide?
The IUPAC name of 3-chloro-4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-N-(5-fluoro-2-pyridinyl)benzenesulfonamide (CID 71720484) is 3-chloro-4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-N-(5-fluoro-2-pyridinyl)benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-N-(5-fluoro-2-pyridinyl)benzenesulfonamide?
The canonical SMILES for 3-chloro-4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-N-(5-fluoro-2-pyridinyl)benzenesulfonamide is Cn1nccc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2ccc(F)cn2)cc1Cl.
What is the InChIKey of 3-chloro-4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-N-(5-fluoro-2-pyridinyl)benzenesulfonamide?
The InChIKey is MCQUTXDBIHRCOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2FN4O3S/c1-28-18(8-9-26-28)16-10-13(22)2-5-19(16)31-20-6-4-15(11-17(20)23)32(29,30)27-21-7-3-14(24)12-25-21/h2-12H,1H3,(H,25,27).
What are the key properties of 3-chloro-4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-N-(5-fluoro-2-pyridinyl)benzenesulfonamide?
3-chloro-4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-N-(5-fluoro-2-pyridinyl)benzenesulfonamide has a molecular weight of 493.35 g/mol, XLogP of 5.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-N-(5-fluoro-2-pyridinyl)benzenesulfonamide is sourced from PubChem (CID 71720484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).