4-(4-chloro-2-phenylphenoxy)-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide

C22H14ClN3O3S2 — CID 71718098

IUPAC4-(4-chloro-2-phenylphenoxy)-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESN#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(Cl)cc1-c1ccccc1
InChIInChI=1S/C22H14ClN3O3S2/c23-17-6-8-21(19(13-17)15-4-2-1-3-5-15)29-20-9-7-18(12-16(20)14-24)31(27,28)26-22-25-10-11-30-22/h1-13H,(H,25,26)
InChIKeyPDBQPDGCLKUGDK-UHFFFAOYSA-N
MW467.96 g/mol
LogP5.93
Rot. Bonds6

About 4-(4-chloro-2-phenylphenoxy)-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide

4-(4-chloro-2-phenylphenoxy)-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 71718098) has the molecular formula C22H14ClN3O3S2 and a molecular weight of 467.96 g/mol. Its IUPAC name is 4-(4-chloro-2-phenylphenoxy)-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-(4-chloro-2-phenylphenoxy)-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID71718098
Molecular FormulaC22H14ClN3O3S2
Molecular Weight467.96 g/mol
Exact Mass467.02
IUPAC Name4-(4-chloro-2-phenylphenoxy)-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESN#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(Cl)cc1-c1ccccc1
InChIInChI=1S/C22H14ClN3O3S2/c23-17-6-8-21(19(13-17)15-4-2-1-3-5-15)29-20-9-7-18(12-16(20)14-24)31(27,28)26-22-25-10-11-30-22/h1-13H,(H,25,26)
InChIKeyPDBQPDGCLKUGDK-UHFFFAOYSA-N
XLogP5.93
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.96
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-phenylphenoxy)-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-(4-chloro-2-phenylphenoxy)-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 71718098) is 4-(4-chloro-2-phenylphenoxy)-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-(4-chloro-2-phenylphenoxy)-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-(4-chloro-2-phenylphenoxy)-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide is N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(Cl)cc1-c1ccccc1.
What is the InChIKey of 4-(4-chloro-2-phenylphenoxy)-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is PDBQPDGCLKUGDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClN3O3S2/c23-17-6-8-21(19(13-17)15-4-2-1-3-5-15)29-20-9-7-18(12-16(20)14-24)31(27,28)26-22-25-10-11-30-22/h1-13H,(H,25,26).
What are the key properties of 4-(4-chloro-2-phenylphenoxy)-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide?
4-(4-chloro-2-phenylphenoxy)-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 467.96 g/mol, XLogP of 5.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-phenylphenoxy)-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 71718098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).