4-[2-[2-(1-acetylazetidin-3-yl)pyrazol-3-yl]-4-fluorophenoxy]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide

C23H18ClF2N5O4S2 — CID 71719831

IUPAC4-[2-[2-(1-acetylazetidin-3-yl)pyrazol-3-yl]-4-fluorophenoxy]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
SMILESCC(=O)N1CC(n2nccc2-c2cc(F)ccc2Oc2cc(F)c(S(=O)(=O)Nc3cscn3)cc2Cl)C1
InChIInChI=1S/C23H18ClF2N5O4S2/c1-13(32)30-9-15(10-30)31-19(4-5-28-31)16-6-14(25)2-3-20(16)35-21-8-18(26)22(7-17(21)24)37(33,34)29-23-11-36-12-27-23/h2-8,11-12,15,29H,9-10H2,1H3
InChIKeyAGQQFWQRXCUFBC-UHFFFAOYSA-N
MW566.01 g/mol
LogP4.93
Rot. Bonds7

About 4-[2-[2-(1-acetylazetidin-3-yl)pyrazol-3-yl]-4-fluorophenoxy]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide

4-[2-[2-(1-acetylazetidin-3-yl)pyrazol-3-yl]-4-fluorophenoxy]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide (PubChem CID 71719831) has the molecular formula C23H18ClF2N5O4S2 and a molecular weight of 566.01 g/mol. Its IUPAC name is 4-[2-[2-(1-acetylazetidin-3-yl)pyrazol-3-yl]-4-fluorophenoxy]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[2-(1-acetylazetidin-3-yl)pyrazol-3-yl]-4-fluorophenoxy]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
PubChem CID71719831
Molecular FormulaC23H18ClF2N5O4S2
Molecular Weight566.01 g/mol
Exact Mass565.05
IUPAC Name4-[2-[2-(1-acetylazetidin-3-yl)pyrazol-3-yl]-4-fluorophenoxy]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
SMILESCC(=O)N1CC(n2nccc2-c2cc(F)ccc2Oc2cc(F)c(S(=O)(=O)Nc3cscn3)cc2Cl)C1
InChIInChI=1S/C23H18ClF2N5O4S2/c1-13(32)30-9-15(10-30)31-19(4-5-28-31)16-6-14(25)2-3-20(16)35-21-8-18(26)22(7-17(21)24)37(33,34)29-23-11-36-12-27-23/h2-8,11-12,15,29H,9-10H2,1H3
InChIKeyAGQQFWQRXCUFBC-UHFFFAOYSA-N
XLogP4.93
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.01
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(1-acetylazetidin-3-yl)pyrazol-3-yl]-4-fluorophenoxy]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The IUPAC name of 4-[2-[2-(1-acetylazetidin-3-yl)pyrazol-3-yl]-4-fluorophenoxy]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide (CID 71719831) is 4-[2-[2-(1-acetylazetidin-3-yl)pyrazol-3-yl]-4-fluorophenoxy]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide.
What is the SMILES notation for 4-[2-[2-(1-acetylazetidin-3-yl)pyrazol-3-yl]-4-fluorophenoxy]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The canonical SMILES for 4-[2-[2-(1-acetylazetidin-3-yl)pyrazol-3-yl]-4-fluorophenoxy]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide is CC(=O)N1CC(n2nccc2-c2cc(F)ccc2Oc2cc(F)c(S(=O)(=O)Nc3cscn3)cc2Cl)C1.
What is the InChIKey of 4-[2-[2-(1-acetylazetidin-3-yl)pyrazol-3-yl]-4-fluorophenoxy]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The InChIKey is AGQQFWQRXCUFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF2N5O4S2/c1-13(32)30-9-15(10-30)31-19(4-5-28-31)16-6-14(25)2-3-20(16)35-21-8-18(26)22(7-17(21)24)37(33,34)29-23-11-36-12-27-23/h2-8,11-12,15,29H,9-10H2,1H3.
What are the key properties of 4-[2-[2-(1-acetylazetidin-3-yl)pyrazol-3-yl]-4-fluorophenoxy]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide?
4-[2-[2-(1-acetylazetidin-3-yl)pyrazol-3-yl]-4-fluorophenoxy]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide has a molecular weight of 566.01 g/mol, XLogP of 4.93, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(1-acetylazetidin-3-yl)pyrazol-3-yl]-4-fluorophenoxy]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 71719831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).