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

C25H28ClF2N5O4S — CID 139433526

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

5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;formic acid (PubChem CID 139433526) has the molecular formula C25H28ClF2N5O4S and a molecular weight of 568.05 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;formic acid.

Molecular Properties

• Compound Name: 5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;formic acid
• PubChem CID: 139433526
• Molecular Formula: C25H28ClF2N5O4S
• Molecular Weight: 568.05 g/mol
• Exact Mass: 567.15
• IUPAC Name: 5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;formic acid
• SMILES: CN(C)[C@H]1C[C@@H](c2cccc(F)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl.O=CO
• InChI: InChI=1S/C24H26ClF2N5O2S.CH2O2/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;2-1-3/h3-5,8-10,12-14,16,20,22,30H,6-7,11H2,1-2H3,(H,28,29,31);1H,(H,2,3)/t16-,20-,22-;/m0./s1
• InChIKey: FJANJCGCFFXCRM-NISTWISGSA-N
• XLogP: 4.59
• TPSA: 124.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.05
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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;formic acid?

The IUPAC name of 5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;formic acid (CID 139433526) is 5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;formic acid.

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;formic acid?

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

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

The InChIKey is FJANJCGCFFXCRM-NISTWISGSA-N. The full InChI is InChI=1S/C24H26ClF2N5O2S.CH2O2/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;2-1-3/h3-5,8-10,12-14,16,20,22,30H,6-7,11H2,1-2H3,(H,28,29,31);1H,(H,2,3)/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;formic acid?

5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;formic acid has a molecular weight of 568.05 g/mol, XLogP of 4.59, 7 rotatable bonds, 3 hydrogen bond donors, and 7 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;formic acid is sourced from PubChem (CID 139433526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).