3-chloro-4-[4-chloro-2-(1H-pyrazol-5-yl)phenoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide

C18H12Cl2N4O3S2 — CID 71718654

IUPAC3-chloro-4-[4-chloro-2-(1H-pyrazol-5-yl)phenoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1cscn1)c1ccc(Oc2ccc(Cl)cc2-c2ccn[nH]2)c(Cl)c1
InChIInChI=1S/C18H12Cl2N4O3S2/c19-11-1-3-16(13(7-11)15-5-6-22-23-15)27-17-4-2-12(8-14(17)20)29(25,26)24-18-9-28-10-21-18/h1-10,24H,(H,22,23)
InChIKeyXPNSBWHULWOUNP-UHFFFAOYSA-N
MW467.36 g/mol
LogP5.43
Rot. Bonds6

About 3-chloro-4-[4-chloro-2-(1H-pyrazol-5-yl)phenoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide

3-chloro-4-[4-chloro-2-(1H-pyrazol-5-yl)phenoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide (PubChem CID 71718654) has the molecular formula C18H12Cl2N4O3S2 and a molecular weight of 467.36 g/mol. Its IUPAC name is 3-chloro-4-[4-chloro-2-(1H-pyrazol-5-yl)phenoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-[4-chloro-2-(1H-pyrazol-5-yl)phenoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide
PubChem CID71718654
Molecular FormulaC18H12Cl2N4O3S2
Molecular Weight467.36 g/mol
Exact Mass465.97
IUPAC Name3-chloro-4-[4-chloro-2-(1H-pyrazol-5-yl)phenoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1cscn1)c1ccc(Oc2ccc(Cl)cc2-c2ccn[nH]2)c(Cl)c1
InChIInChI=1S/C18H12Cl2N4O3S2/c19-11-1-3-16(13(7-11)15-5-6-22-23-15)27-17-4-2-12(8-14(17)20)29(25,26)24-18-9-28-10-21-18/h1-10,24H,(H,22,23)
InChIKeyXPNSBWHULWOUNP-UHFFFAOYSA-N
XLogP5.43
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.36
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-(2-amino-4-pyridinyl)-4-chlorophenoxy]-3-chloro-N-pyridazin-3-ylbenzenesulfonamide
CID 71718110
4-[4-chloro-2-(2-piperazin-1-yl-4-pyridinyl)phenoxy]-3-cyano-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 71716290
4-[4-chloro-2-[2-(1-ethylazetidin-3-yl)pyrazol-3-yl]phenoxy]-3-cyano-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 46841648
3-chloro-4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-N-(5-fluoro-2-pyridinyl)benzenesulfonamide
CID 71720484
3-chloro-4-[(2S,4S)-2-(iodomethyl)piperidin-4-yl]oxy-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 145405888
3-chloro-4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-N-pyridazin-3-ylbenzenesulfonamide
CID 71719863
3-cyano-4-(2-phenylphenoxy)-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 59436540
5-chloro-2-fluoro-4-[2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 71717478
5-chloro-6-[[(1S)-1-(5-chloro-2-fluorophenyl)ethyl]amino]-N-(1,3-thiazol-4-yl)pyridine-3-sulfonamide
CID 146430499
4-[4-chloro-2-(4-fluoro-1H-pyrazol-5-yl)phenoxy]-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 71716840
4-(4-chlorophenoxy)-2,5-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 141418403
3-chloro-4-[[(6R)-6-(dimethylamino)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 145406385

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[4-chloro-2-(1H-pyrazol-5-yl)phenoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The IUPAC name of 3-chloro-4-[4-chloro-2-(1H-pyrazol-5-yl)phenoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide (CID 71718654) is 3-chloro-4-[4-chloro-2-(1H-pyrazol-5-yl)phenoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-[4-chloro-2-(1H-pyrazol-5-yl)phenoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The canonical SMILES for 3-chloro-4-[4-chloro-2-(1H-pyrazol-5-yl)phenoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide is O=S(=O)(Nc1cscn1)c1ccc(Oc2ccc(Cl)cc2-c2ccn[nH]2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[4-chloro-2-(1H-pyrazol-5-yl)phenoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The InChIKey is XPNSBWHULWOUNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2N4O3S2/c19-11-1-3-16(13(7-11)15-5-6-22-23-15)27-17-4-2-12(8-14(17)20)29(25,26)24-18-9-28-10-21-18/h1-10,24H,(H,22,23).
What are the key properties of 3-chloro-4-[4-chloro-2-(1H-pyrazol-5-yl)phenoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide?
3-chloro-4-[4-chloro-2-(1H-pyrazol-5-yl)phenoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide has a molecular weight of 467.36 g/mol, XLogP of 5.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[4-chloro-2-(1H-pyrazol-5-yl)phenoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 71718654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).