4-[2-(6-amino-2-pyridinyl)-4-chlorophenoxy]-3-cyano-N-(1,3-thiazol-4-yl)benzenesulfonamide

C21H14ClN5O3S2 — CID 71718011

IUPAC4-[2-(6-amino-2-pyridinyl)-4-chlorophenoxy]-3-cyano-N-(1,3-thiazol-4-yl)benzenesulfonamide
SMILESN#Cc1cc(S(=O)(=O)Nc2cscn2)ccc1Oc1ccc(Cl)cc1-c1cccc(N)n1
InChIInChI=1S/C21H14ClN5O3S2/c22-14-4-6-19(16(9-14)17-2-1-3-20(24)26-17)30-18-7-5-15(8-13(18)10-23)32(28,29)27-21-11-31-12-25-21/h1-9,11-12,27H,(H2,24,26)
InChIKeyKTDVKFMENGTWHG-UHFFFAOYSA-N
MW483.96 g/mol
LogP4.91
Rot. Bonds6

About 4-[2-(6-amino-2-pyridinyl)-4-chlorophenoxy]-3-cyano-N-(1,3-thiazol-4-yl)benzenesulfonamide

4-[2-(6-amino-2-pyridinyl)-4-chlorophenoxy]-3-cyano-N-(1,3-thiazol-4-yl)benzenesulfonamide (PubChem CID 71718011) has the molecular formula C21H14ClN5O3S2 and a molecular weight of 483.96 g/mol. Its IUPAC name is 4-[2-(6-amino-2-pyridinyl)-4-chlorophenoxy]-3-cyano-N-(1,3-thiazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[2-(6-amino-2-pyridinyl)-4-chlorophenoxy]-3-cyano-N-(1,3-thiazol-4-yl)benzenesulfonamide
PubChem CID71718011
Molecular FormulaC21H14ClN5O3S2
Molecular Weight483.96 g/mol
Exact Mass483.02
IUPAC Name4-[2-(6-amino-2-pyridinyl)-4-chlorophenoxy]-3-cyano-N-(1,3-thiazol-4-yl)benzenesulfonamide
SMILESN#Cc1cc(S(=O)(=O)Nc2cscn2)ccc1Oc1ccc(Cl)cc1-c1cccc(N)n1
InChIInChI=1S/C21H14ClN5O3S2/c22-14-4-6-19(16(9-14)17-2-1-3-20(24)26-17)30-18-7-5-15(8-13(18)10-23)32(28,29)27-21-11-31-12-25-21/h1-9,11-12,27H,(H2,24,26)
InChIKeyKTDVKFMENGTWHG-UHFFFAOYSA-N
XLogP4.91
TPSA130.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.96
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(6-amino-2-pyridinyl)-4-chlorophenoxy]-3-cyano-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The IUPAC name of 4-[2-(6-amino-2-pyridinyl)-4-chlorophenoxy]-3-cyano-N-(1,3-thiazol-4-yl)benzenesulfonamide (CID 71718011) is 4-[2-(6-amino-2-pyridinyl)-4-chlorophenoxy]-3-cyano-N-(1,3-thiazol-4-yl)benzenesulfonamide.
What is the SMILES notation for 4-[2-(6-amino-2-pyridinyl)-4-chlorophenoxy]-3-cyano-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The canonical SMILES for 4-[2-(6-amino-2-pyridinyl)-4-chlorophenoxy]-3-cyano-N-(1,3-thiazol-4-yl)benzenesulfonamide is N#Cc1cc(S(=O)(=O)Nc2cscn2)ccc1Oc1ccc(Cl)cc1-c1cccc(N)n1.
What is the InChIKey of 4-[2-(6-amino-2-pyridinyl)-4-chlorophenoxy]-3-cyano-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The InChIKey is KTDVKFMENGTWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClN5O3S2/c22-14-4-6-19(16(9-14)17-2-1-3-20(24)26-17)30-18-7-5-15(8-13(18)10-23)32(28,29)27-21-11-31-12-25-21/h1-9,11-12,27H,(H2,24,26).
What are the key properties of 4-[2-(6-amino-2-pyridinyl)-4-chlorophenoxy]-3-cyano-N-(1,3-thiazol-4-yl)benzenesulfonamide?
4-[2-(6-amino-2-pyridinyl)-4-chlorophenoxy]-3-cyano-N-(1,3-thiazol-4-yl)benzenesulfonamide has a molecular weight of 483.96 g/mol, XLogP of 4.91, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(6-amino-2-pyridinyl)-4-chlorophenoxy]-3-cyano-N-(1,3-thiazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 71718011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).