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

C23H19ClF2N6O3S2 — CID 71718124

IUPAC4-[4-chloro-2-(2-piperazin-1-yl-4-pyridinyl)phenoxy]-2,5-difluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1nncs1)c1cc(F)c(Oc2ccc(Cl)cc2-c2ccnc(N3CCNCC3)c2)cc1F
InChIInChI=1S/C23H19ClF2N6O3S2/c24-15-1-2-19(16(10-15)14-3-4-28-22(9-14)32-7-5-27-6-8-32)35-20-11-18(26)21(12-17(20)25)37(33,34)31-23-30-29-13-36-23/h1-4,9-13,27H,5-8H2,(H,30,31)
InChIKeyHWWVSRRMMSKWFT-UHFFFAOYSA-N
MW565.03 g/mol
LogP4.53
Rot. Bonds7

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

4-[4-chloro-2-(2-piperazin-1-yl-4-pyridinyl)phenoxy]-2,5-difluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide (PubChem CID 71718124) has the molecular formula C23H19ClF2N6O3S2 and a molecular weight of 565.03 g/mol. Its IUPAC name is 4-[4-chloro-2-(2-piperazin-1-yl-4-pyridinyl)phenoxy]-2,5-difluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[4-chloro-2-(2-piperazin-1-yl-4-pyridinyl)phenoxy]-2,5-difluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
PubChem CID71718124
Molecular FormulaC23H19ClF2N6O3S2
Molecular Weight565.03 g/mol
Exact Mass564.06
IUPAC Name4-[4-chloro-2-(2-piperazin-1-yl-4-pyridinyl)phenoxy]-2,5-difluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1nncs1)c1cc(F)c(Oc2ccc(Cl)cc2-c2ccnc(N3CCNCC3)c2)cc1F
InChIInChI=1S/C23H19ClF2N6O3S2/c24-15-1-2-19(16(10-15)14-3-4-28-22(9-14)32-7-5-27-6-8-32)35-20-11-18(26)21(12-17(20)25)37(33,34)31-23-30-29-13-36-23/h1-4,9-13,27H,5-8H2,(H,30,31)
InChIKeyHWWVSRRMMSKWFT-UHFFFAOYSA-N
XLogP4.53
TPSA109.34 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.03
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-2-(2-piperazin-1-yl-4-pyridinyl)phenoxy]-2,5-difluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-[4-chloro-2-(2-piperazin-1-yl-4-pyridinyl)phenoxy]-2,5-difluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide (CID 71718124) is 4-[4-chloro-2-(2-piperazin-1-yl-4-pyridinyl)phenoxy]-2,5-difluoro-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]-2,5-difluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[4-chloro-2-(2-piperazin-1-yl-4-pyridinyl)phenoxy]-2,5-difluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide is O=S(=O)(Nc1nncs1)c1cc(F)c(Oc2ccc(Cl)cc2-c2ccnc(N3CCNCC3)c2)cc1F.
What is the InChIKey of 4-[4-chloro-2-(2-piperazin-1-yl-4-pyridinyl)phenoxy]-2,5-difluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide?
The InChIKey is HWWVSRRMMSKWFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF2N6O3S2/c24-15-1-2-19(16(10-15)14-3-4-28-22(9-14)32-7-5-27-6-8-32)35-20-11-18(26)21(12-17(20)25)37(33,34)31-23-30-29-13-36-23/h1-4,9-13,27H,5-8H2,(H,30,31).
What are the key properties of 4-[4-chloro-2-(2-piperazin-1-yl-4-pyridinyl)phenoxy]-2,5-difluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide?
4-[4-chloro-2-(2-piperazin-1-yl-4-pyridinyl)phenoxy]-2,5-difluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide has a molecular weight of 565.03 g/mol, XLogP of 4.53, 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]-2,5-difluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 71718124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).