4-[2-[2-(azetidin-1-ylmethyl)-4-pyridinyl]-4-chlorophenoxy]-2,5-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide

C24H19ClF2N4O3S2 — CID 46841935

IUPAC4-[2-[2-(azetidin-1-ylmethyl)-4-pyridinyl]-4-chlorophenoxy]-2,5-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1cscn1)c1cc(F)c(Oc2ccc(Cl)cc2-c2ccnc(CN3CCC3)c2)cc1F
InChIInChI=1S/C24H19ClF2N4O3S2/c25-16-2-3-21(18(9-16)15-4-5-28-17(8-15)12-31-6-1-7-31)34-22-10-20(27)23(11-19(22)26)36(32,33)30-24-13-35-14-29-24/h2-5,8-11,13-14,30H,1,6-7,12H2
InChIKeyWYJAEJBGQUZGFI-UHFFFAOYSA-N
MW549.02 g/mol
LogP5.94
Rot. Bonds8

About 4-[2-[2-(azetidin-1-ylmethyl)-4-pyridinyl]-4-chlorophenoxy]-2,5-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide

4-[2-[2-(azetidin-1-ylmethyl)-4-pyridinyl]-4-chlorophenoxy]-2,5-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide (PubChem CID 46841935) has the molecular formula C24H19ClF2N4O3S2 and a molecular weight of 549.02 g/mol. Its IUPAC name is 4-[2-[2-(azetidin-1-ylmethyl)-4-pyridinyl]-4-chlorophenoxy]-2,5-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[2-(azetidin-1-ylmethyl)-4-pyridinyl]-4-chlorophenoxy]-2,5-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
PubChem CID46841935
Molecular FormulaC24H19ClF2N4O3S2
Molecular Weight549.02 g/mol
Exact Mass548.06
IUPAC Name4-[2-[2-(azetidin-1-ylmethyl)-4-pyridinyl]-4-chlorophenoxy]-2,5-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1cscn1)c1cc(F)c(Oc2ccc(Cl)cc2-c2ccnc(CN3CCC3)c2)cc1F
InChIInChI=1S/C24H19ClF2N4O3S2/c25-16-2-3-21(18(9-16)15-4-5-28-17(8-15)12-31-6-1-7-31)34-22-10-20(27)23(11-19(22)26)36(32,33)30-24-13-35-14-29-24/h2-5,8-11,13-14,30H,1,6-7,12H2
InChIKeyWYJAEJBGQUZGFI-UHFFFAOYSA-N
XLogP5.94
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.02
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(azetidin-1-ylmethyl)-4-pyridinyl]-4-chlorophenoxy]-2,5-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The IUPAC name of 4-[2-[2-(azetidin-1-ylmethyl)-4-pyridinyl]-4-chlorophenoxy]-2,5-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide (CID 46841935) is 4-[2-[2-(azetidin-1-ylmethyl)-4-pyridinyl]-4-chlorophenoxy]-2,5-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide.
What is the SMILES notation for 4-[2-[2-(azetidin-1-ylmethyl)-4-pyridinyl]-4-chlorophenoxy]-2,5-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The canonical SMILES for 4-[2-[2-(azetidin-1-ylmethyl)-4-pyridinyl]-4-chlorophenoxy]-2,5-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide is O=S(=O)(Nc1cscn1)c1cc(F)c(Oc2ccc(Cl)cc2-c2ccnc(CN3CCC3)c2)cc1F.
What is the InChIKey of 4-[2-[2-(azetidin-1-ylmethyl)-4-pyridinyl]-4-chlorophenoxy]-2,5-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The InChIKey is WYJAEJBGQUZGFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF2N4O3S2/c25-16-2-3-21(18(9-16)15-4-5-28-17(8-15)12-31-6-1-7-31)34-22-10-20(27)23(11-19(22)26)36(32,33)30-24-13-35-14-29-24/h2-5,8-11,13-14,30H,1,6-7,12H2.
What are the key properties of 4-[2-[2-(azetidin-1-ylmethyl)-4-pyridinyl]-4-chlorophenoxy]-2,5-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide?
4-[2-[2-(azetidin-1-ylmethyl)-4-pyridinyl]-4-chlorophenoxy]-2,5-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide has a molecular weight of 549.02 g/mol, XLogP of 5.94, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(azetidin-1-ylmethyl)-4-pyridinyl]-4-chlorophenoxy]-2,5-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 46841935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).