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

C21H16ClF2N5O3S2 — CID 46841354

IUPAC4-[2-[2-(azetidin-3-yl)pyrazol-3-yl]-4-fluorophenoxy]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1cscn1)c1cc(Cl)c(Oc2ccc(F)cc2-c2ccnn2C2CNC2)cc1F
InChIInChI=1S/C21H16ClF2N5O3S2/c22-15-6-20(34(30,31)28-21-10-33-11-26-21)16(24)7-19(15)32-18-2-1-12(23)5-14(18)17-3-4-27-29(17)13-8-25-9-13/h1-7,10-11,13,25,28H,8-9H2
InChIKeyRNXGTDGDPOVAHZ-UHFFFAOYSA-N
MW523.97 g/mol
LogP4.68
Rot. Bonds7

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

4-[2-[2-(azetidin-3-yl)pyrazol-3-yl]-4-fluorophenoxy]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide (PubChem CID 46841354) has the molecular formula C21H16ClF2N5O3S2 and a molecular weight of 523.97 g/mol. Its IUPAC name is 4-[2-[2-(azetidin-3-yl)pyrazol-3-yl]-4-fluorophenoxy]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[2-(azetidin-3-yl)pyrazol-3-yl]-4-fluorophenoxy]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
PubChem CID46841354
Molecular FormulaC21H16ClF2N5O3S2
Molecular Weight523.97 g/mol
Exact Mass523.04
IUPAC Name4-[2-[2-(azetidin-3-yl)pyrazol-3-yl]-4-fluorophenoxy]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1cscn1)c1cc(Cl)c(Oc2ccc(F)cc2-c2ccnn2C2CNC2)cc1F
InChIInChI=1S/C21H16ClF2N5O3S2/c22-15-6-20(34(30,31)28-21-10-33-11-26-21)16(24)7-19(15)32-18-2-1-12(23)5-14(18)17-3-4-27-29(17)13-8-25-9-13/h1-7,10-11,13,25,28H,8-9H2
InChIKeyRNXGTDGDPOVAHZ-UHFFFAOYSA-N
XLogP4.68
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.97
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[2-[2-(azetidin-3-yl)pyrazol-3-yl]-4-fluorophenoxy]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(azetidin-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-(azetidin-3-yl)pyrazol-3-yl]-4-fluorophenoxy]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide (CID 46841354) is 4-[2-[2-(azetidin-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-(azetidin-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-(azetidin-3-yl)pyrazol-3-yl]-4-fluorophenoxy]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide is O=S(=O)(Nc1cscn1)c1cc(Cl)c(Oc2ccc(F)cc2-c2ccnn2C2CNC2)cc1F.
What is the InChIKey of 4-[2-[2-(azetidin-3-yl)pyrazol-3-yl]-4-fluorophenoxy]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The InChIKey is RNXGTDGDPOVAHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF2N5O3S2/c22-15-6-20(34(30,31)28-21-10-33-11-26-21)16(24)7-19(15)32-18-2-1-12(23)5-14(18)17-3-4-27-29(17)13-8-25-9-13/h1-7,10-11,13,25,28H,8-9H2.
What are the key properties of 4-[2-[2-(azetidin-3-yl)pyrazol-3-yl]-4-fluorophenoxy]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide?
4-[2-[2-(azetidin-3-yl)pyrazol-3-yl]-4-fluorophenoxy]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide has a molecular weight of 523.97 g/mol, XLogP of 4.68, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(azetidin-3-yl)pyrazol-3-yl]-4-fluorophenoxy]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 46841354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).