4-[4-chloro-2-(2-piperazin-1-yl-4-pyridinyl)phenoxy]-3-cyano-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide

C24H20ClN7O3S2 — CID 71716310

IUPAC4-[4-chloro-2-(2-piperazin-1-yl-4-pyridinyl)phenoxy]-3-cyano-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
SMILESN#Cc1cc(S(=O)(=O)Nc2nncs2)ccc1Oc1ccc(Cl)cc1-c1ccnc(N2CCNCC2)c1
InChIInChI=1S/C24H20ClN7O3S2/c25-18-1-3-22(20(13-18)16-5-6-28-23(12-16)32-9-7-27-8-10-32)35-21-4-2-19(11-17(21)14-26)37(33,34)31-24-30-29-15-36-24/h1-6,11-13,15,27H,7-10H2,(H,30,31)
InChIKeyJRDYDIPIJZUPTM-UHFFFAOYSA-N
MW554.06 g/mol
LogP4.13
Rot. Bonds7

About 4-[4-chloro-2-(2-piperazin-1-yl-4-pyridinyl)phenoxy]-3-cyano-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide

4-[4-chloro-2-(2-piperazin-1-yl-4-pyridinyl)phenoxy]-3-cyano-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide (PubChem CID 71716310) has the molecular formula C24H20ClN7O3S2 and a molecular weight of 554.06 g/mol. Its IUPAC name is 4-[4-chloro-2-(2-piperazin-1-yl-4-pyridinyl)phenoxy]-3-cyano-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[4-chloro-2-(2-piperazin-1-yl-4-pyridinyl)phenoxy]-3-cyano-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
PubChem CID71716310
Molecular FormulaC24H20ClN7O3S2
Molecular Weight554.06 g/mol
Exact Mass553.08
IUPAC Name4-[4-chloro-2-(2-piperazin-1-yl-4-pyridinyl)phenoxy]-3-cyano-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
SMILESN#Cc1cc(S(=O)(=O)Nc2nncs2)ccc1Oc1ccc(Cl)cc1-c1ccnc(N2CCNCC2)c1
InChIInChI=1S/C24H20ClN7O3S2/c25-18-1-3-22(20(13-18)16-5-6-28-23(12-16)32-9-7-27-8-10-32)35-21-4-2-19(11-17(21)14-26)37(33,34)31-24-30-29-15-36-24/h1-6,11-13,15,27H,7-10H2,(H,30,31)
InChIKeyJRDYDIPIJZUPTM-UHFFFAOYSA-N
XLogP4.13
TPSA133.13 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.06
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-2-(2-piperazin-1-yl-4-pyridinyl)phenoxy]-3-cyano-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-[4-chloro-2-(2-piperazin-1-yl-4-pyridinyl)phenoxy]-3-cyano-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide (CID 71716310) is 4-[4-chloro-2-(2-piperazin-1-yl-4-pyridinyl)phenoxy]-3-cyano-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[4-chloro-2-(2-piperazin-1-yl-4-pyridinyl)phenoxy]-3-cyano-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[4-chloro-2-(2-piperazin-1-yl-4-pyridinyl)phenoxy]-3-cyano-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide is N#Cc1cc(S(=O)(=O)Nc2nncs2)ccc1Oc1ccc(Cl)cc1-c1ccnc(N2CCNCC2)c1.
What is the InChIKey of 4-[4-chloro-2-(2-piperazin-1-yl-4-pyridinyl)phenoxy]-3-cyano-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide?
The InChIKey is JRDYDIPIJZUPTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN7O3S2/c25-18-1-3-22(20(13-18)16-5-6-28-23(12-16)32-9-7-27-8-10-32)35-21-4-2-19(11-17(21)14-26)37(33,34)31-24-30-29-15-36-24/h1-6,11-13,15,27H,7-10H2,(H,30,31).
What are the key properties of 4-[4-chloro-2-(2-piperazin-1-yl-4-pyridinyl)phenoxy]-3-cyano-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide?
4-[4-chloro-2-(2-piperazin-1-yl-4-pyridinyl)phenoxy]-3-cyano-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide has a molecular weight of 554.06 g/mol, XLogP of 4.13, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-2-(2-piperazin-1-yl-4-pyridinyl)phenoxy]-3-cyano-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 71716310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).