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

C21H13ClN4O3S2 — CID 71720448

IUPAC4-(4-chloro-2-pyridin-2-ylphenoxy)-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESN#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(Cl)cc1-c1ccccn1
InChIInChI=1S/C21H13ClN4O3S2/c22-15-4-6-20(17(12-15)18-3-1-2-8-24-18)29-19-7-5-16(11-14(19)13-23)31(27,28)26-21-25-9-10-30-21/h1-12H,(H,25,26)
InChIKeySYNKDAWBQRKRTD-UHFFFAOYSA-N
MW468.95 g/mol
LogP5.32
Rot. Bonds6

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

4-(4-chloro-2-pyridin-2-ylphenoxy)-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 71720448) has the molecular formula C21H13ClN4O3S2 and a molecular weight of 468.95 g/mol. Its IUPAC name is 4-(4-chloro-2-pyridin-2-ylphenoxy)-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-(4-chloro-2-pyridin-2-ylphenoxy)-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID71720448
Molecular FormulaC21H13ClN4O3S2
Molecular Weight468.95 g/mol
Exact Mass468.01
IUPAC Name4-(4-chloro-2-pyridin-2-ylphenoxy)-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESN#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(Cl)cc1-c1ccccn1
InChIInChI=1S/C21H13ClN4O3S2/c22-15-4-6-20(17(12-15)18-3-1-2-8-24-18)29-19-7-5-16(11-14(19)13-23)31(27,28)26-21-25-9-10-30-21/h1-12H,(H,25,26)
InChIKeySYNKDAWBQRKRTD-UHFFFAOYSA-N
XLogP5.32
TPSA104.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.95
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-pyridin-2-ylphenoxy)-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-(4-chloro-2-pyridin-2-ylphenoxy)-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 71720448) is 4-(4-chloro-2-pyridin-2-ylphenoxy)-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-(4-chloro-2-pyridin-2-ylphenoxy)-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-(4-chloro-2-pyridin-2-ylphenoxy)-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide is N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(Cl)cc1-c1ccccn1.
What is the InChIKey of 4-(4-chloro-2-pyridin-2-ylphenoxy)-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is SYNKDAWBQRKRTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClN4O3S2/c22-15-4-6-20(17(12-15)18-3-1-2-8-24-18)29-19-7-5-16(11-14(19)13-23)31(27,28)26-21-25-9-10-30-21/h1-12H,(H,25,26).
What are the key properties of 4-(4-chloro-2-pyridin-2-ylphenoxy)-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide?
4-(4-chloro-2-pyridin-2-ylphenoxy)-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 468.95 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-pyridin-2-ylphenoxy)-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 71720448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).