4-[[5-[2-(azetidin-1-yl)ethyl]-2-fluorophenyl]methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide

C21H21ClF2N4O2S2 — CID 134585454

IUPAC4-[[5-[2-(azetidin-1-yl)ethyl]-2-fluorophenyl]methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1cscn1)c1cc(Cl)c(NCc2cc(CCN3CCC3)ccc2F)cc1F
InChIInChI=1S/C21H21ClF2N4O2S2/c22-16-9-20(32(29,30)27-21-12-31-13-26-21)18(24)10-19(16)25-11-15-8-14(2-3-17(15)23)4-7-28-5-1-6-28/h2-3,8-10,12-13,25,27H,1,4-7,11H2
InChIKeyKIRLPGADVNWVTB-UHFFFAOYSA-N
MW499.01 g/mol
LogP4.74
Rot. Bonds9

About 4-[[5-[2-(azetidin-1-yl)ethyl]-2-fluorophenyl]methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide

4-[[5-[2-(azetidin-1-yl)ethyl]-2-fluorophenyl]methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide (PubChem CID 134585454) has the molecular formula C21H21ClF2N4O2S2 and a molecular weight of 499.01 g/mol. Its IUPAC name is 4-[[5-[2-(azetidin-1-yl)ethyl]-2-fluorophenyl]methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[5-[2-(azetidin-1-yl)ethyl]-2-fluorophenyl]methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
PubChem CID134585454
Molecular FormulaC21H21ClF2N4O2S2
Molecular Weight499.01 g/mol
Exact Mass498.08
IUPAC Name4-[[5-[2-(azetidin-1-yl)ethyl]-2-fluorophenyl]methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1cscn1)c1cc(Cl)c(NCc2cc(CCN3CCC3)ccc2F)cc1F
InChIInChI=1S/C21H21ClF2N4O2S2/c22-16-9-20(32(29,30)27-21-12-31-13-26-21)18(24)10-19(16)25-11-15-8-14(2-3-17(15)23)4-7-28-5-1-6-28/h2-3,8-10,12-13,25,27H,1,4-7,11H2
InChIKeyKIRLPGADVNWVTB-UHFFFAOYSA-N
XLogP4.74
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.01
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[2-(azetidin-1-yl)ethyl]-2-fluorophenyl]methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The IUPAC name of 4-[[5-[2-(azetidin-1-yl)ethyl]-2-fluorophenyl]methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide (CID 134585454) is 4-[[5-[2-(azetidin-1-yl)ethyl]-2-fluorophenyl]methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide.
What is the SMILES notation for 4-[[5-[2-(azetidin-1-yl)ethyl]-2-fluorophenyl]methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The canonical SMILES for 4-[[5-[2-(azetidin-1-yl)ethyl]-2-fluorophenyl]methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide is O=S(=O)(Nc1cscn1)c1cc(Cl)c(NCc2cc(CCN3CCC3)ccc2F)cc1F.
What is the InChIKey of 4-[[5-[2-(azetidin-1-yl)ethyl]-2-fluorophenyl]methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The InChIKey is KIRLPGADVNWVTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF2N4O2S2/c22-16-9-20(32(29,30)27-21-12-31-13-26-21)18(24)10-19(16)25-11-15-8-14(2-3-17(15)23)4-7-28-5-1-6-28/h2-3,8-10,12-13,25,27H,1,4-7,11H2.
What are the key properties of 4-[[5-[2-(azetidin-1-yl)ethyl]-2-fluorophenyl]methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide?
4-[[5-[2-(azetidin-1-yl)ethyl]-2-fluorophenyl]methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide has a molecular weight of 499.01 g/mol, XLogP of 4.74, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[2-(azetidin-1-yl)ethyl]-2-fluorophenyl]methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 134585454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).