2-[5-chloro-2-[2-cyano-4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenoxy]phenyl]acetic acid

C17H11ClN4O5S2 — CID 91902973

IUPAC2-[5-chloro-2-[2-cyano-4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenoxy]phenyl]acetic acid
SMILESN#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(Cl)cc1CC(=O)O
InChIInChI=1S/C17H11ClN4O5S2/c18-12-1-3-14(10(5-12)7-16(23)24)27-15-4-2-13(6-11(15)8-19)29(25,26)22-17-20-9-21-28-17/h1-6,9H,7H2,(H,23,24)(H,20,21,22)
InChIKeyXPKQFDUPQLFJAD-UHFFFAOYSA-N
MW450.89 g/mol
LogP3.28
Rot. Bonds7

About 2-[5-chloro-2-[2-cyano-4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenoxy]phenyl]acetic acid

2-[5-chloro-2-[2-cyano-4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenoxy]phenyl]acetic acid (PubChem CID 91902973) has the molecular formula C17H11ClN4O5S2 and a molecular weight of 450.89 g/mol. Its IUPAC name is 2-[5-chloro-2-[2-cyano-4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[5-chloro-2-[2-cyano-4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenoxy]phenyl]acetic acid
PubChem CID91902973
Molecular FormulaC17H11ClN4O5S2
Molecular Weight450.89 g/mol
Exact Mass449.99
IUPAC Name2-[5-chloro-2-[2-cyano-4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenoxy]phenyl]acetic acid
SMILESN#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(Cl)cc1CC(=O)O
InChIInChI=1S/C17H11ClN4O5S2/c18-12-1-3-14(10(5-12)7-16(23)24)27-15-4-2-13(6-11(15)8-19)29(25,26)22-17-20-9-21-28-17/h1-6,9H,7H2,(H,23,24)(H,20,21,22)
InChIKeyXPKQFDUPQLFJAD-UHFFFAOYSA-N
XLogP3.28
TPSA142.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.89
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71716866
4-[4-(4-chlorophenyl)-1-methylpyrazol-3-yl]oxy-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71716180
3-cyano-4-[[2-(4-methylphenyl)-3-pyridinyl]oxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71719331
3-cyano-4-[2,4-dichloro-6-(2-methylpyrazol-3-yl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71717514
4-[[4-(4-chlorophenyl)piperidin-3-yl]methoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 78111126
4-[1-(2-chlorophenyl)-3-propan-2-ylpyrazol-4-yl]oxy-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71716303
4-[4-chloro-2-[(3-hydroxypyrrolidin-1-yl)methyl]phenoxy]-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 71719850
4-[2-(1-tert-butylpyrazol-3-yl)-3-fluorophenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71720555
3-cyano-4-[2-(3-cyanophenyl)-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71717493
3-cyano-4-[2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71716276
2-[2-(4-chloro-2-cyanophenoxy)phenyl]acetic acid
CID 80742621
4-[2-[3-(azetidin-1-ylmethyl)phenyl]-4-(trifluoromethyl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71717539

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-[2-cyano-4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenoxy]phenyl]acetic acid?
The IUPAC name of 2-[5-chloro-2-[2-cyano-4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenoxy]phenyl]acetic acid (CID 91902973) is 2-[5-chloro-2-[2-cyano-4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[5-chloro-2-[2-cyano-4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenoxy]phenyl]acetic acid?
The canonical SMILES for 2-[5-chloro-2-[2-cyano-4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenoxy]phenyl]acetic acid is N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(Cl)cc1CC(=O)O.
What is the InChIKey of 2-[5-chloro-2-[2-cyano-4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenoxy]phenyl]acetic acid?
The InChIKey is XPKQFDUPQLFJAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClN4O5S2/c18-12-1-3-14(10(5-12)7-16(23)24)27-15-4-2-13(6-11(15)8-19)29(25,26)22-17-20-9-21-28-17/h1-6,9H,7H2,(H,23,24)(H,20,21,22).
What are the key properties of 2-[5-chloro-2-[2-cyano-4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenoxy]phenyl]acetic acid?
2-[5-chloro-2-[2-cyano-4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenoxy]phenyl]acetic acid has a molecular weight of 450.89 g/mol, XLogP of 3.28, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-[2-cyano-4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenoxy]phenyl]acetic acid is sourced from PubChem (CID 91902973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).