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

C24H20ClF2N5O3S2 — CID 59436502

IUPAC4-[4-chloro-2-(2-piperazin-1-yl-4-pyridinyl)phenoxy]-2,5-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1cscn1)c1cc(F)c(Oc2ccc(Cl)cc2-c2ccnc(N3CCNCC3)c2)cc1F
InChIInChI=1S/C24H20ClF2N5O3S2/c25-16-1-2-20(17(10-16)15-3-4-29-24(9-15)32-7-5-28-6-8-32)35-21-11-19(27)22(12-18(21)26)37(33,34)31-23-13-36-14-30-23/h1-4,9-14,28,31H,5-8H2
InChIKeyFGKKVTXLKDUQKD-UHFFFAOYSA-N
MW564.04 g/mol
LogP5.14
Rot. Bonds7

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

4-[4-chloro-2-(2-piperazin-1-yl-4-pyridinyl)phenoxy]-2,5-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide (PubChem CID 59436502) has the molecular formula C24H20ClF2N5O3S2 and a molecular weight of 564.04 g/mol. Its IUPAC name is 4-[4-chloro-2-(2-piperazin-1-yl-4-pyridinyl)phenoxy]-2,5-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[4-chloro-2-(2-piperazin-1-yl-4-pyridinyl)phenoxy]-2,5-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
PubChem CID59436502
Molecular FormulaC24H20ClF2N5O3S2
Molecular Weight564.04 g/mol
Exact Mass563.07
IUPAC Name4-[4-chloro-2-(2-piperazin-1-yl-4-pyridinyl)phenoxy]-2,5-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1cscn1)c1cc(F)c(Oc2ccc(Cl)cc2-c2ccnc(N3CCNCC3)c2)cc1F
InChIInChI=1S/C24H20ClF2N5O3S2/c25-16-1-2-20(17(10-16)15-3-4-29-24(9-15)32-7-5-28-6-8-32)35-21-11-19(27)22(12-18(21)26)37(33,34)31-23-13-36-14-30-23/h1-4,9-14,28,31H,5-8H2
InChIKeyFGKKVTXLKDUQKD-UHFFFAOYSA-N
XLogP5.14
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.04
LogP ≤ 55.14
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-(2-piperazin-1-yl-4-pyridinyl)phenoxy]-2,5-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The IUPAC name of 4-[4-chloro-2-(2-piperazin-1-yl-4-pyridinyl)phenoxy]-2,5-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide (CID 59436502) is 4-[4-chloro-2-(2-piperazin-1-yl-4-pyridinyl)phenoxy]-2,5-difluoro-N-(1,3-thiazol-4-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-thiazol-4-yl)benzenesulfonamide?
The canonical SMILES for 4-[4-chloro-2-(2-piperazin-1-yl-4-pyridinyl)phenoxy]-2,5-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide is O=S(=O)(Nc1cscn1)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-thiazol-4-yl)benzenesulfonamide?
The InChIKey is FGKKVTXLKDUQKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF2N5O3S2/c25-16-1-2-20(17(10-16)15-3-4-29-24(9-15)32-7-5-28-6-8-32)35-21-11-19(27)22(12-18(21)26)37(33,34)31-23-13-36-14-30-23/h1-4,9-14,28,31H,5-8H2.
What are the key properties of 4-[4-chloro-2-(2-piperazin-1-yl-4-pyridinyl)phenoxy]-2,5-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide?
4-[4-chloro-2-(2-piperazin-1-yl-4-pyridinyl)phenoxy]-2,5-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide has a molecular weight of 564.04 g/mol, XLogP of 5.14, 7 rotatable bonds, 2 hydrogen bond donors, and 8 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-thiazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 59436502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).