4-[[5-[(1S,3R)-3-[(4-propan-2-yl-1,2-thiazol-3-yl)oxy]cyclopentyl]pyrimidin-2-yl]amino]benzenesulfonamide

C21H25N5O3S2 — CID 171087544

About 4-[[5-[(1S,3R)-3-[(4-propan-2-yl-1,2-thiazol-3-yl)oxy]cyclopentyl]pyrimidin-2-yl]amino]benzenesulfonamide

4-[[5-[(1S,3R)-3-[(4-propan-2-yl-1,2-thiazol-3-yl)oxy]cyclopentyl]pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 171087544) has the molecular formula C21H25N5O3S2 and a molecular weight of 459.60 g/mol. Its IUPAC name is 4-[[5-[(1S,3R)-3-[(4-propan-2-yl-1,2-thiazol-3-yl)oxy]cyclopentyl]pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[[5-[(1S,3R)-3-[(4-propan-2-yl-1,2-thiazol-3-yl)oxy]cyclopentyl]pyrimidin-2-yl]amino]benzenesulfonamide
• PubChem CID: 171087544
• Molecular Formula: C21H25N5O3S2
• Molecular Weight: 459.60 g/mol
• Exact Mass: 459.14
• IUPAC Name: 4-[[5-[(1S,3R)-3-[(4-propan-2-yl-1,2-thiazol-3-yl)oxy]cyclopentyl]pyrimidin-2-yl]amino]benzenesulfonamide
• SMILES: CC(C)c1csnc1O[C@@H]1CC[C@H](c2cnc(Nc3ccc(S(N)(=O)=O)cc3)nc2)C1
• InChI: InChI=1S/C21H25N5O3S2/c1-13(2)19-12-30-26-20(19)29-17-6-3-14(9-17)15-10-23-21(24-11-15)25-16-4-7-18(8-5-16)31(22,27)28/h4-5,7-8,10-14,17H,3,6,9H2,1-2H3,(H2,22,27,28)(H,23,24,25)/t14-,17+/m0/s1
• InChIKey: ABZKSGWTWQCWTL-WMLDXEAASA-N
• XLogP: 4.16
• TPSA: 120.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.60
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(1S,3R)-3-[(4-propan-2-yl-1,2-thiazol-3-yl)oxy]cyclopentyl]pyrimidin-2-yl]amino]benzenesulfonamide?

The IUPAC name of 4-[[5-[(1S,3R)-3-[(4-propan-2-yl-1,2-thiazol-3-yl)oxy]cyclopentyl]pyrimidin-2-yl]amino]benzenesulfonamide (CID 171087544) is 4-[[5-[(1S,3R)-3-[(4-propan-2-yl-1,2-thiazol-3-yl)oxy]cyclopentyl]pyrimidin-2-yl]amino]benzenesulfonamide.

What is the SMILES notation for 4-[[5-[(1S,3R)-3-[(4-propan-2-yl-1,2-thiazol-3-yl)oxy]cyclopentyl]pyrimidin-2-yl]amino]benzenesulfonamide?

The canonical SMILES for 4-[[5-[(1S,3R)-3-[(4-propan-2-yl-1,2-thiazol-3-yl)oxy]cyclopentyl]pyrimidin-2-yl]amino]benzenesulfonamide is CC(C)c1csnc1O[C@@H]1CC[C@H](c2cnc(Nc3ccc(S(N)(=O)=O)cc3)nc2)C1.

What is the InChIKey of 4-[[5-[(1S,3R)-3-[(4-propan-2-yl-1,2-thiazol-3-yl)oxy]cyclopentyl]pyrimidin-2-yl]amino]benzenesulfonamide?

The InChIKey is ABZKSGWTWQCWTL-WMLDXEAASA-N. The full InChI is InChI=1S/C21H25N5O3S2/c1-13(2)19-12-30-26-20(19)29-17-6-3-14(9-17)15-10-23-21(24-11-15)25-16-4-7-18(8-5-16)31(22,27)28/h4-5,7-8,10-14,17H,3,6,9H2,1-2H3,(H2,22,27,28)(H,23,24,25)/t14-,17+/m0/s1.

What are the key properties of 4-[[5-[(1S,3R)-3-[(4-propan-2-yl-1,2-thiazol-3-yl)oxy]cyclopentyl]pyrimidin-2-yl]amino]benzenesulfonamide?

4-[[5-[(1S,3R)-3-[(4-propan-2-yl-1,2-thiazol-3-yl)oxy]cyclopentyl]pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 459.60 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[(1S,3R)-3-[(4-propan-2-yl-1,2-thiazol-3-yl)oxy]cyclopentyl]pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 171087544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).