5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide

C₂₄H₂₆ClF₂N₅O₂S — CID 139433527

About 5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide

5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide (PubChem CID 139433527) has the molecular formula C₂₄H₂₆ClF₂N₅O₂S and a molecular weight of 522.02 g/mol. Its IUPAC name is 5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide.

Molecular Properties

• Compound Name: 5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
• PubChem CID: 139433527
• Molecular Formula: C₂₄H₂₆ClF₂N₅O₂S
• Molecular Weight: 522.02 g/mol
• Exact Mass: 521.15
• IUPAC Name: 5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
• SMILES: CN(C)[C@H]1C[C@@H](c2cccc(F)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl
• InChI: InChI=1S/C24H26ClF2N5O2S/c1-32(2)22-11-16(15-4-3-5-17(26)10-15)6-7-20(22)30-21-13-19(27)23(12-18(21)25)35(33,34)31-24-8-9-28-14-29-24/h3-5,8-10,12-14,16,20,22,30H,6-7,11H2,1-2H3,(H,28,29,31)/t16-,20-,22-/m0/s1
• InChIKey: YOGRVADSQAUYGL-BUKVSMQUSA-N
• XLogP: 4.89
• TPSA: 87.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.02
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?

The IUPAC name of 5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide (CID 139433527) is 5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide.

What is the SMILES notation for 5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?

The canonical SMILES for 5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide is CN(C)[C@H]1C[C@@H](c2cccc(F)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl.

What is the InChIKey of 5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?

The InChIKey is YOGRVADSQAUYGL-BUKVSMQUSA-N. The full InChI is InChI=1S/C24H26ClF2N5O2S/c1-32(2)22-11-16(15-4-3-5-17(26)10-15)6-7-20(22)30-21-13-19(27)23(12-18(21)25)35(33,34)31-24-8-9-28-14-29-24/h3-5,8-10,12-14,16,20,22,30H,6-7,11H2,1-2H3,(H,28,29,31)/t16-,20-,22-/m0/s1.

What are the key properties of 5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?

5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide has a molecular weight of 522.02 g/mol, XLogP of 4.89, 7 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,4S)-2-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 139433527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139433527 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.