4-[4-[3-(aminomethyl)-3-hydroxyazetidin-1-yl]butylamino]-5-chloro-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide

C17H22ClF2N5O3S2 — CID 129243488

About 4-[4-[3-(aminomethyl)-3-hydroxyazetidin-1-yl]butylamino]-5-chloro-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide

4-[4-[3-(aminomethyl)-3-hydroxyazetidin-1-yl]butylamino]-5-chloro-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 129243488) has the molecular formula C17H22ClF2N5O3S2 and a molecular weight of 481.98 g/mol. Its IUPAC name is 4-[4-[3-(aminomethyl)-3-hydroxyazetidin-1-yl]butylamino]-5-chloro-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[4-[3-(aminomethyl)-3-hydroxyazetidin-1-yl]butylamino]-5-chloro-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide
• PubChem CID: 129243488
• Molecular Formula: C17H22ClF2N5O3S2
• Molecular Weight: 481.98 g/mol
• Exact Mass: 481.08
• IUPAC Name: 4-[4-[3-(aminomethyl)-3-hydroxyazetidin-1-yl]butylamino]-5-chloro-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide
• SMILES: NCC1(O)CN(CCCCNc2cc(F)c(S(=O)(=O)Nc3ncc(F)s3)cc2Cl)C1
• InChI: InChI=1S/C17H22ClF2N5O3S2/c18-11-5-14(30(27,28)24-16-23-7-15(20)29-16)12(19)6-13(11)22-3-1-2-4-25-9-17(26,8-21)10-25/h5-7,22,26H,1-4,8-10,21H2,(H,23,24)
• InChIKey: FYJCFKZELJQJIV-UHFFFAOYSA-N
• XLogP: 2.07
• TPSA: 120.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.98
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(aminomethyl)-3-hydroxyazetidin-1-yl]butylamino]-5-chloro-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide?

The IUPAC name of 4-[4-[3-(aminomethyl)-3-hydroxyazetidin-1-yl]butylamino]-5-chloro-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide (CID 129243488) is 4-[4-[3-(aminomethyl)-3-hydroxyazetidin-1-yl]butylamino]-5-chloro-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide.

What is the SMILES notation for 4-[4-[3-(aminomethyl)-3-hydroxyazetidin-1-yl]butylamino]-5-chloro-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide?

The canonical SMILES for 4-[4-[3-(aminomethyl)-3-hydroxyazetidin-1-yl]butylamino]-5-chloro-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide is NCC1(O)CN(CCCCNc2cc(F)c(S(=O)(=O)Nc3ncc(F)s3)cc2Cl)C1.

What is the InChIKey of 4-[4-[3-(aminomethyl)-3-hydroxyazetidin-1-yl]butylamino]-5-chloro-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide?

The InChIKey is FYJCFKZELJQJIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClF2N5O3S2/c18-11-5-14(30(27,28)24-16-23-7-15(20)29-16)12(19)6-13(11)22-3-1-2-4-25-9-17(26,8-21)10-25/h5-7,22,26H,1-4,8-10,21H2,(H,23,24).

What are the key properties of 4-[4-[3-(aminomethyl)-3-hydroxyazetidin-1-yl]butylamino]-5-chloro-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide?

4-[4-[3-(aminomethyl)-3-hydroxyazetidin-1-yl]butylamino]-5-chloro-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 481.98 g/mol, XLogP of 2.07, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-(aminomethyl)-3-hydroxyazetidin-1-yl]butylamino]-5-chloro-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 129243488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).