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

C21H22ClFN4O3S2 — CID 155390631

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

4-[[(2S,4S)-2-benzyl-4-hydroxypyrrolidin-2-yl]methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 155390631) has the molecular formula C21H22ClFN4O3S2 and a molecular weight of 497.02 g/mol. Its IUPAC name is 4-[[(2S,4S)-2-benzyl-4-hydroxypyrrolidin-2-yl]methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[[(2S,4S)-2-benzyl-4-hydroxypyrrolidin-2-yl]methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
• PubChem CID: 155390631
• Molecular Formula: C21H22ClFN4O3S2
• Molecular Weight: 497.02 g/mol
• Exact Mass: 496.08
• IUPAC Name: 4-[[(2S,4S)-2-benzyl-4-hydroxypyrrolidin-2-yl]methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
• SMILES: O=S(=O)(Nc1nccs1)c1cc(Cl)c(NC[C@]2(Cc3ccccc3)C[C@H](O)CN2)cc1F
• InChI: InChI=1S/C21H22ClFN4O3S2/c22-16-8-19(32(29,30)27-20-24-6-7-31-20)17(23)9-18(16)25-13-21(11-15(28)12-26-21)10-14-4-2-1-3-5-14/h1-9,15,25-26,28H,10-13H2,(H,24,27)/t15-,21-/m0/s1
• InChIKey: HFQQBPAYBZMRLJ-BTYIYWSLSA-N
• XLogP: 3.48
• TPSA: 103.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.02
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,4S)-2-benzyl-4-hydroxypyrrolidin-2-yl]methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?

The IUPAC name of 4-[[(2S,4S)-2-benzyl-4-hydroxypyrrolidin-2-yl]methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 155390631) is 4-[[(2S,4S)-2-benzyl-4-hydroxypyrrolidin-2-yl]methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide.

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

The canonical SMILES for 4-[[(2S,4S)-2-benzyl-4-hydroxypyrrolidin-2-yl]methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide is O=S(=O)(Nc1nccs1)c1cc(Cl)c(NC[C@]2(Cc3ccccc3)C[C@H](O)CN2)cc1F.

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

The InChIKey is HFQQBPAYBZMRLJ-BTYIYWSLSA-N. The full InChI is InChI=1S/C21H22ClFN4O3S2/c22-16-8-19(32(29,30)27-20-24-6-7-31-20)17(23)9-18(16)25-13-21(11-15(28)12-26-21)10-14-4-2-1-3-5-14/h1-9,15,25-26,28H,10-13H2,(H,24,27)/t15-,21-/m0/s1.

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

4-[[(2S,4S)-2-benzyl-4-hydroxypyrrolidin-2-yl]methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 497.02 g/mol, XLogP of 3.48, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2S,4S)-2-benzyl-4-hydroxypyrrolidin-2-yl]methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 155390631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).