4-[4-chloro-2-(2-piperazin-1-ylpyrimidin-4-yl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

C23H19ClN8O3S2 — CID 46841790

IUPAC4-[4-chloro-2-(2-piperazin-1-ylpyrimidin-4-yl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESN#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(Cl)cc1-c1ccnc(N2CCNCC2)n1
InChIInChI=1S/C23H19ClN8O3S2/c24-16-1-3-21(18(12-16)19-5-6-27-22(30-19)32-9-7-26-8-10-32)35-20-4-2-17(11-15(20)13-25)37(33,34)31-23-28-14-29-36-23/h1-6,11-12,14,26H,7-10H2,(H,28,29,31)
InChIKeyLEJJZYLCXOAJIY-UHFFFAOYSA-N
MW555.05 g/mol
LogP3.52
Rot. Bonds7

About 4-[4-chloro-2-(2-piperazin-1-ylpyrimidin-4-yl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

4-[4-chloro-2-(2-piperazin-1-ylpyrimidin-4-yl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (PubChem CID 46841790) has the molecular formula C23H19ClN8O3S2 and a molecular weight of 555.05 g/mol. Its IUPAC name is 4-[4-chloro-2-(2-piperazin-1-ylpyrimidin-4-yl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[4-chloro-2-(2-piperazin-1-ylpyrimidin-4-yl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
PubChem CID46841790
Molecular FormulaC23H19ClN8O3S2
Molecular Weight555.05 g/mol
Exact Mass554.07
IUPAC Name4-[4-chloro-2-(2-piperazin-1-ylpyrimidin-4-yl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESN#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(Cl)cc1-c1ccnc(N2CCNCC2)n1
InChIInChI=1S/C23H19ClN8O3S2/c24-16-1-3-21(18(12-16)19-5-6-27-22(30-19)32-9-7-26-8-10-32)35-20-4-2-17(11-15(20)13-25)37(33,34)31-23-28-14-29-36-23/h1-6,11-12,14,26H,7-10H2,(H,28,29,31)
InChIKeyLEJJZYLCXOAJIY-UHFFFAOYSA-N
XLogP3.52
TPSA146.02 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.05
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-2-(2-piperazin-1-ylpyrimidin-4-yl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The IUPAC name of 4-[4-chloro-2-(2-piperazin-1-ylpyrimidin-4-yl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (CID 46841790) is 4-[4-chloro-2-(2-piperazin-1-ylpyrimidin-4-yl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 4-[4-chloro-2-(2-piperazin-1-ylpyrimidin-4-yl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The canonical SMILES for 4-[4-chloro-2-(2-piperazin-1-ylpyrimidin-4-yl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(Cl)cc1-c1ccnc(N2CCNCC2)n1.
What is the InChIKey of 4-[4-chloro-2-(2-piperazin-1-ylpyrimidin-4-yl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The InChIKey is LEJJZYLCXOAJIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN8O3S2/c24-16-1-3-21(18(12-16)19-5-6-27-22(30-19)32-9-7-26-8-10-32)35-20-4-2-17(11-15(20)13-25)37(33,34)31-23-28-14-29-36-23/h1-6,11-12,14,26H,7-10H2,(H,28,29,31).
What are the key properties of 4-[4-chloro-2-(2-piperazin-1-ylpyrimidin-4-yl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
4-[4-chloro-2-(2-piperazin-1-ylpyrimidin-4-yl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide has a molecular weight of 555.05 g/mol, XLogP of 3.52, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-2-(2-piperazin-1-ylpyrimidin-4-yl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 46841790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).