3-cyano-N-(5-fluoro-1,3-thiazol-2-yl)-4-(2-phenylphenoxy)benzenesulfonamide

C22H14FN3O3S2 — CID 71717427

IUPAC3-cyano-N-(5-fluoro-1,3-thiazol-2-yl)-4-(2-phenylphenoxy)benzenesulfonamide
SMILESN#Cc1cc(S(=O)(=O)Nc2ncc(F)s2)ccc1Oc1ccccc1-c1ccccc1
InChIInChI=1S/C22H14FN3O3S2/c23-21-14-25-22(30-21)26-31(27,28)17-10-11-19(16(12-17)13-24)29-20-9-5-4-8-18(20)15-6-2-1-3-7-15/h1-12,14H,(H,25,26)
InChIKeyDGJCJCIPRDSFMQ-UHFFFAOYSA-N
MW451.50 g/mol
LogP5.41
Rot. Bonds6

About 3-cyano-N-(5-fluoro-1,3-thiazol-2-yl)-4-(2-phenylphenoxy)benzenesulfonamide

3-cyano-N-(5-fluoro-1,3-thiazol-2-yl)-4-(2-phenylphenoxy)benzenesulfonamide (PubChem CID 71717427) has the molecular formula C22H14FN3O3S2 and a molecular weight of 451.50 g/mol. Its IUPAC name is 3-cyano-N-(5-fluoro-1,3-thiazol-2-yl)-4-(2-phenylphenoxy)benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-N-(5-fluoro-1,3-thiazol-2-yl)-4-(2-phenylphenoxy)benzenesulfonamide
PubChem CID71717427
Molecular FormulaC22H14FN3O3S2
Molecular Weight451.50 g/mol
Exact Mass451.05
IUPAC Name3-cyano-N-(5-fluoro-1,3-thiazol-2-yl)-4-(2-phenylphenoxy)benzenesulfonamide
SMILESN#Cc1cc(S(=O)(=O)Nc2ncc(F)s2)ccc1Oc1ccccc1-c1ccccc1
InChIInChI=1S/C22H14FN3O3S2/c23-21-14-25-22(30-21)26-31(27,28)17-10-11-19(16(12-17)13-24)29-20-9-5-4-8-18(20)15-6-2-1-3-7-15/h1-12,14H,(H,25,26)
InChIKeyDGJCJCIPRDSFMQ-UHFFFAOYSA-N
XLogP5.41
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.50
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-(5-fluoro-1,3-thiazol-2-yl)-4-(2-phenylphenoxy)benzenesulfonamide?
The IUPAC name of 3-cyano-N-(5-fluoro-1,3-thiazol-2-yl)-4-(2-phenylphenoxy)benzenesulfonamide (CID 71717427) is 3-cyano-N-(5-fluoro-1,3-thiazol-2-yl)-4-(2-phenylphenoxy)benzenesulfonamide.
What is the SMILES notation for 3-cyano-N-(5-fluoro-1,3-thiazol-2-yl)-4-(2-phenylphenoxy)benzenesulfonamide?
The canonical SMILES for 3-cyano-N-(5-fluoro-1,3-thiazol-2-yl)-4-(2-phenylphenoxy)benzenesulfonamide is N#Cc1cc(S(=O)(=O)Nc2ncc(F)s2)ccc1Oc1ccccc1-c1ccccc1.
What is the InChIKey of 3-cyano-N-(5-fluoro-1,3-thiazol-2-yl)-4-(2-phenylphenoxy)benzenesulfonamide?
The InChIKey is DGJCJCIPRDSFMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14FN3O3S2/c23-21-14-25-22(30-21)26-31(27,28)17-10-11-19(16(12-17)13-24)29-20-9-5-4-8-18(20)15-6-2-1-3-7-15/h1-12,14H,(H,25,26).
What are the key properties of 3-cyano-N-(5-fluoro-1,3-thiazol-2-yl)-4-(2-phenylphenoxy)benzenesulfonamide?
3-cyano-N-(5-fluoro-1,3-thiazol-2-yl)-4-(2-phenylphenoxy)benzenesulfonamide has a molecular weight of 451.50 g/mol, XLogP of 5.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-(5-fluoro-1,3-thiazol-2-yl)-4-(2-phenylphenoxy)benzenesulfonamide is sourced from PubChem (CID 71717427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).