5-chloro-4-[[(1S,2S)-2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide

C21H23ClF3N5O2S — CID 134429651

About 5-chloro-4-[[(1S,2S)-2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide

5-chloro-4-[[(1S,2S)-2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide (PubChem CID 134429651) has the molecular formula C21H23ClF3N5O2S and a molecular weight of 501.96 g/mol. Its IUPAC name is 5-chloro-4-[[(1S,2S)-2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide.

Molecular Properties

• Compound Name: 5-chloro-4-[[(1S,2S)-2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
• PubChem CID: 134429651
• Molecular Formula: C21H23ClF3N5O2S
• Molecular Weight: 501.96 g/mol
• Exact Mass: 501.12
• IUPAC Name: 5-chloro-4-[[(1S,2S)-2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
• SMILES: O=S(=O)(Nc1ccncn1)c1cc(Cl)c(N[C@H]2CCCC[C@@H]2N2CC3C(C2)C3(F)F)cc1F
• InChI: InChI=1S/C21H23ClF3N5O2S/c22-14-7-19(33(31,32)29-20-5-6-26-11-27-20)15(23)8-17(14)28-16-3-1-2-4-18(16)30-9-12-13(10-30)21(12,24)25/h5-8,11-13,16,18,28H,1-4,9-10H2,(H,26,27,29)/t12?,13?,16-,18-/m0/s1
• InChIKey: TUISQIBIXJRJBR-WIDPDILFSA-N
• XLogP: 3.99
• TPSA: 87.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.96
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[[(1S,2S)-2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?

The IUPAC name of 5-chloro-4-[[(1S,2S)-2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide (CID 134429651) is 5-chloro-4-[[(1S,2S)-2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide.

What is the SMILES notation for 5-chloro-4-[[(1S,2S)-2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?

The canonical SMILES for 5-chloro-4-[[(1S,2S)-2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide is O=S(=O)(Nc1ccncn1)c1cc(Cl)c(N[C@H]2CCCC[C@@H]2N2CC3C(C2)C3(F)F)cc1F.

What is the InChIKey of 5-chloro-4-[[(1S,2S)-2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?

The InChIKey is TUISQIBIXJRJBR-WIDPDILFSA-N. The full InChI is InChI=1S/C21H23ClF3N5O2S/c22-14-7-19(33(31,32)29-20-5-6-26-11-27-20)15(23)8-17(14)28-16-3-1-2-4-18(16)30-9-12-13(10-30)21(12,24)25/h5-8,11-13,16,18,28H,1-4,9-10H2,(H,26,27,29)/t12?,13?,16-,18-/m0/s1.

What are the key properties of 5-chloro-4-[[(1S,2S)-2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?

5-chloro-4-[[(1S,2S)-2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide has a molecular weight of 501.96 g/mol, XLogP of 3.99, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-4-[[(1S,2S)-2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 134429651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).