4-(4-chloro-2-piperidin-4-ylphenoxy)-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

C20H18ClN5O3S2 — CID 71716259

IUPAC4-(4-chloro-2-piperidin-4-ylphenoxy)-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESN#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(Cl)cc1C1CCNCC1
InChIInChI=1S/C20H18ClN5O3S2/c21-15-1-3-19(17(10-15)13-5-7-23-8-6-13)29-18-4-2-16(9-14(18)11-22)31(27,28)26-20-24-12-25-30-20/h1-4,9-10,12-13,23H,5-8H2,(H,24,25,26)
InChIKeyZVXVGXRTDMKYJF-UHFFFAOYSA-N
MW475.98 g/mol
LogP4.12
Rot. Bonds6

About 4-(4-chloro-2-piperidin-4-ylphenoxy)-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

4-(4-chloro-2-piperidin-4-ylphenoxy)-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (PubChem CID 71716259) has the molecular formula C20H18ClN5O3S2 and a molecular weight of 475.98 g/mol. Its IUPAC name is 4-(4-chloro-2-piperidin-4-ylphenoxy)-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-(4-chloro-2-piperidin-4-ylphenoxy)-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
PubChem CID71716259
Molecular FormulaC20H18ClN5O3S2
Molecular Weight475.98 g/mol
Exact Mass475.05
IUPAC Name4-(4-chloro-2-piperidin-4-ylphenoxy)-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESN#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(Cl)cc1C1CCNCC1
InChIInChI=1S/C20H18ClN5O3S2/c21-15-1-3-19(17(10-15)13-5-7-23-8-6-13)29-18-4-2-16(9-14(18)11-22)31(27,28)26-20-24-12-25-30-20/h1-4,9-10,12-13,23H,5-8H2,(H,24,25,26)
InChIKeyZVXVGXRTDMKYJF-UHFFFAOYSA-N
XLogP4.12
TPSA117.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.98
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-piperidin-4-ylphenoxy)-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The IUPAC name of 4-(4-chloro-2-piperidin-4-ylphenoxy)-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (CID 71716259) is 4-(4-chloro-2-piperidin-4-ylphenoxy)-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 4-(4-chloro-2-piperidin-4-ylphenoxy)-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The canonical SMILES for 4-(4-chloro-2-piperidin-4-ylphenoxy)-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(Cl)cc1C1CCNCC1.
What is the InChIKey of 4-(4-chloro-2-piperidin-4-ylphenoxy)-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The InChIKey is ZVXVGXRTDMKYJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN5O3S2/c21-15-1-3-19(17(10-15)13-5-7-23-8-6-13)29-18-4-2-16(9-14(18)11-22)31(27,28)26-20-24-12-25-30-20/h1-4,9-10,12-13,23H,5-8H2,(H,24,25,26).
What are the key properties of 4-(4-chloro-2-piperidin-4-ylphenoxy)-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
4-(4-chloro-2-piperidin-4-ylphenoxy)-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide has a molecular weight of 475.98 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-piperidin-4-ylphenoxy)-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 71716259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).