5-chloro-2-fluoro-4-[4-[[(2S,4S)-4-phenoxypyrrolidin-2-yl]methylamino]butylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide

C24H29ClFN5O3S2 — CID 134523374

About 5-chloro-2-fluoro-4-[4-[[(2S,4S)-4-phenoxypyrrolidin-2-yl]methylamino]butylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide

5-chloro-2-fluoro-4-[4-[[(2S,4S)-4-phenoxypyrrolidin-2-yl]methylamino]butylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 134523374) has the molecular formula C24H29ClFN5O3S2 and a molecular weight of 554.11 g/mol. Its IUPAC name is 5-chloro-2-fluoro-4-[4-[[(2S,4S)-4-phenoxypyrrolidin-2-yl]methylamino]butylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 5-chloro-2-fluoro-4-[4-[[(2S,4S)-4-phenoxypyrrolidin-2-yl]methylamino]butylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
• PubChem CID: 134523374
• Molecular Formula: C24H29ClFN5O3S2
• Molecular Weight: 554.11 g/mol
• Exact Mass: 553.14
• IUPAC Name: 5-chloro-2-fluoro-4-[4-[[(2S,4S)-4-phenoxypyrrolidin-2-yl]methylamino]butylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
• SMILES: O=S(=O)(Nc1nccs1)c1cc(Cl)c(NCCCCNC[C@@H]2C[C@H](Oc3ccccc3)CN2)cc1F
• InChI: InChI=1S/C24H29ClFN5O3S2/c25-20-13-23(36(32,33)31-24-29-10-11-35-24)21(26)14-22(20)28-9-5-4-8-27-15-17-12-19(16-30-17)34-18-6-2-1-3-7-18/h1-3,6-7,10-11,13-14,17,19,27-28,30H,4-5,8-9,12,15-16H2,(H,29,31)/t17-,19-/m0/s1
• InChIKey: FAELEIXLVZZTHO-HKUYNNGSSA-N
• XLogP: 4.33
• TPSA: 104.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.11
LogP ≤ 5	4.33
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 5-chloro-2-fluoro-4-[4-[[(2S,4S)-4-phenoxypyrrolidin-2-yl]methylamino]butylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?

The IUPAC name of 5-chloro-2-fluoro-4-[4-[[(2S,4S)-4-phenoxypyrrolidin-2-yl]methylamino]butylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 134523374) is 5-chloro-2-fluoro-4-[4-[[(2S,4S)-4-phenoxypyrrolidin-2-yl]methylamino]butylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

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

The canonical SMILES for 5-chloro-2-fluoro-4-[4-[[(2S,4S)-4-phenoxypyrrolidin-2-yl]methylamino]butylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide is O=S(=O)(Nc1nccs1)c1cc(Cl)c(NCCCCNC[C@@H]2C[C@H](Oc3ccccc3)CN2)cc1F.

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

The InChIKey is FAELEIXLVZZTHO-HKUYNNGSSA-N. The full InChI is InChI=1S/C24H29ClFN5O3S2/c25-20-13-23(36(32,33)31-24-29-10-11-35-24)21(26)14-22(20)28-9-5-4-8-27-15-17-12-19(16-30-17)34-18-6-2-1-3-7-18/h1-3,6-7,10-11,13-14,17,19,27-28,30H,4-5,8-9,12,15-16H2,(H,29,31)/t17-,19-/m0/s1.

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

5-chloro-2-fluoro-4-[4-[[(2S,4S)-4-phenoxypyrrolidin-2-yl]methylamino]butylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 554.11 g/mol, XLogP of 4.33, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-fluoro-4-[4-[[(2S,4S)-4-phenoxypyrrolidin-2-yl]methylamino]butylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 134523374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).