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

C25H21ClN6O3S2 — CID 71716290

IUPAC4-[4-chloro-2-(2-piperazin-1-yl-4-pyridinyl)phenoxy]-3-cyano-N-(1,3-thiazol-4-yl)benzenesulfonamide
SMILESN#Cc1cc(S(=O)(=O)Nc2cscn2)ccc1Oc1ccc(Cl)cc1-c1ccnc(N2CCNCC2)c1
InChIInChI=1S/C25H21ClN6O3S2/c26-19-1-3-23(21(13-19)17-5-6-29-25(12-17)32-9-7-28-8-10-32)35-22-4-2-20(11-18(22)14-27)37(33,34)31-24-15-36-16-30-24/h1-6,11-13,15-16,28,31H,7-10H2
InChIKeyNMNSAIUQGVKRMP-UHFFFAOYSA-N
MW553.07 g/mol
LogP4.73
Rot. Bonds7

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

4-[4-chloro-2-(2-piperazin-1-yl-4-pyridinyl)phenoxy]-3-cyano-N-(1,3-thiazol-4-yl)benzenesulfonamide (PubChem CID 71716290) has the molecular formula C25H21ClN6O3S2 and a molecular weight of 553.07 g/mol. Its IUPAC name is 4-[4-chloro-2-(2-piperazin-1-yl-4-pyridinyl)phenoxy]-3-cyano-N-(1,3-thiazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[4-chloro-2-(2-piperazin-1-yl-4-pyridinyl)phenoxy]-3-cyano-N-(1,3-thiazol-4-yl)benzenesulfonamide
PubChem CID71716290
Molecular FormulaC25H21ClN6O3S2
Molecular Weight553.07 g/mol
Exact Mass552.08
IUPAC Name4-[4-chloro-2-(2-piperazin-1-yl-4-pyridinyl)phenoxy]-3-cyano-N-(1,3-thiazol-4-yl)benzenesulfonamide
SMILESN#Cc1cc(S(=O)(=O)Nc2cscn2)ccc1Oc1ccc(Cl)cc1-c1ccnc(N2CCNCC2)c1
InChIInChI=1S/C25H21ClN6O3S2/c26-19-1-3-23(21(13-19)17-5-6-29-25(12-17)32-9-7-28-8-10-32)35-22-4-2-20(11-18(22)14-27)37(33,34)31-24-15-36-16-30-24/h1-6,11-13,15-16,28,31H,7-10H2
InChIKeyNMNSAIUQGVKRMP-UHFFFAOYSA-N
XLogP4.73
TPSA120.24 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.07
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

4-[4-chloro-2-[2-(1-ethylazetidin-3-yl)pyrazol-3-yl]phenoxy]-3-cyano-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 46841648
3-cyano-4-(2-phenylphenoxy)-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 59436540
3-chloro-4-[4-chloro-2-(1H-pyrazol-5-yl)phenoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 71718654
3-cyano-4-[4-fluoro-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 71716950
[4-chloro-2-(2-piperazin-1-yl-4-pyridinyl)phenyl] 2,2-dimethylpropanoate
CID 175287819
5-chloro-4-[2-cyano-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 71716802
4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71716866
4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-3-cyano-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 71719390
4-[4-chloro-2-(4-fluoro-1H-pyrazol-5-yl)phenoxy]-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 71716840
1-[4-(4-chlorophenyl)-2-pyridinyl]piperazine
CID 171059987
4-[2-(2-amino-4-pyridinyl)-4-chlorophenoxy]-3-chloro-N-pyridazin-3-ylbenzenesulfonamide
CID 71718110
4-[4-chloro-2-[(3-hydroxypyrrolidin-1-yl)methyl]phenoxy]-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 71719850

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-thiazol-4-yl)benzenesulfonamide?
The IUPAC name of 4-[4-chloro-2-(2-piperazin-1-yl-4-pyridinyl)phenoxy]-3-cyano-N-(1,3-thiazol-4-yl)benzenesulfonamide (CID 71716290) is 4-[4-chloro-2-(2-piperazin-1-yl-4-pyridinyl)phenoxy]-3-cyano-N-(1,3-thiazol-4-yl)benzenesulfonamide.
What is the SMILES notation for 4-[4-chloro-2-(2-piperazin-1-yl-4-pyridinyl)phenoxy]-3-cyano-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The canonical SMILES for 4-[4-chloro-2-(2-piperazin-1-yl-4-pyridinyl)phenoxy]-3-cyano-N-(1,3-thiazol-4-yl)benzenesulfonamide is N#Cc1cc(S(=O)(=O)Nc2cscn2)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-thiazol-4-yl)benzenesulfonamide?
The InChIKey is NMNSAIUQGVKRMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN6O3S2/c26-19-1-3-23(21(13-19)17-5-6-29-25(12-17)32-9-7-28-8-10-32)35-22-4-2-20(11-18(22)14-27)37(33,34)31-24-15-36-16-30-24/h1-6,11-13,15-16,28,31H,7-10H2.
What are the key properties of 4-[4-chloro-2-(2-piperazin-1-yl-4-pyridinyl)phenoxy]-3-cyano-N-(1,3-thiazol-4-yl)benzenesulfonamide?
4-[4-chloro-2-(2-piperazin-1-yl-4-pyridinyl)phenoxy]-3-cyano-N-(1,3-thiazol-4-yl)benzenesulfonamide has a molecular weight of 553.07 g/mol, XLogP of 4.73, 7 rotatable bonds, 2 hydrogen bond donors, and 9 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-thiazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 71716290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).