5-chloro-2-fluoro-4-[(1S,2S,4S)-2-[methyl-[2-(methylamino)ethyl]amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide;formic acid

C28H32ClF4N5O5S — CID 139433750

About 5-chloro-2-fluoro-4-[(1S,2S,4S)-2-[methyl-[2-(methylamino)ethyl]amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide;formic acid

5-chloro-2-fluoro-4-[(1S,2S,4S)-2-[methyl-[2-(methylamino)ethyl]amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide;formic acid (PubChem CID 139433750) has the molecular formula C28H32ClF4N5O5S and a molecular weight of 662.11 g/mol. Its IUPAC name is 5-chloro-2-fluoro-4-[(1S,2S,4S)-2-[methyl-[2-(methylamino)ethyl]amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide;formic acid.

Molecular Properties

• Compound Name: 5-chloro-2-fluoro-4-[(1S,2S,4S)-2-[methyl-[2-(methylamino)ethyl]amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide;formic acid
• PubChem CID: 139433750
• Molecular Formula: C28H32ClF4N5O5S
• Molecular Weight: 662.11 g/mol
• Exact Mass: 661.17
• IUPAC Name: 5-chloro-2-fluoro-4-[(1S,2S,4S)-2-[methyl-[2-(methylamino)ethyl]amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide;formic acid
• SMILES: CNCCN(C)[C@H]1C[C@@H](c2cccc(C(F)(F)F)c2)CC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl.O=CO
• InChI: InChI=1S/C27H30ClF4N5O3S.CH2O2/c1-33-10-11-37(2)22-13-18(17-4-3-5-19(12-17)27(30,31)32)6-7-23(22)40-24-15-21(29)25(14-20(24)28)41(38,39)36-26-8-9-34-16-35-26;2-1-3/h3-5,8-9,12,14-16,18,22-23,33H,6-7,10-11,13H2,1-2H3,(H,34,35,36);1H,(H,2,3)/t18-,22-,23-;/m0./s1
• InChIKey: FWJZNYJSGIDTBB-ZJMKQIFDSA-N
• XLogP: 5.02
• TPSA: 133.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.11
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-4-[(1S,2S,4S)-2-[methyl-[2-(methylamino)ethyl]amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide;formic acid?

The IUPAC name of 5-chloro-2-fluoro-4-[(1S,2S,4S)-2-[methyl-[2-(methylamino)ethyl]amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide;formic acid (CID 139433750) is 5-chloro-2-fluoro-4-[(1S,2S,4S)-2-[methyl-[2-(methylamino)ethyl]amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide;formic acid.

What is the SMILES notation for 5-chloro-2-fluoro-4-[(1S,2S,4S)-2-[methyl-[2-(methylamino)ethyl]amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide;formic acid?

The canonical SMILES for 5-chloro-2-fluoro-4-[(1S,2S,4S)-2-[methyl-[2-(methylamino)ethyl]amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide;formic acid is CNCCN(C)[C@H]1C[C@@H](c2cccc(C(F)(F)F)c2)CC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl.O=CO.

What is the InChIKey of 5-chloro-2-fluoro-4-[(1S,2S,4S)-2-[methyl-[2-(methylamino)ethyl]amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide;formic acid?

The InChIKey is FWJZNYJSGIDTBB-ZJMKQIFDSA-N. The full InChI is InChI=1S/C27H30ClF4N5O3S.CH2O2/c1-33-10-11-37(2)22-13-18(17-4-3-5-19(12-17)27(30,31)32)6-7-23(22)40-24-15-21(29)25(14-20(24)28)41(38,39)36-26-8-9-34-16-35-26;2-1-3/h3-5,8-9,12,14-16,18,22-23,33H,6-7,10-11,13H2,1-2H3,(H,34,35,36);1H,(H,2,3)/t18-,22-,23-;/m0./s1.

What are the key properties of 5-chloro-2-fluoro-4-[(1S,2S,4S)-2-[methyl-[2-(methylamino)ethyl]amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide;formic acid?

5-chloro-2-fluoro-4-[(1S,2S,4S)-2-[methyl-[2-(methylamino)ethyl]amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide;formic acid has a molecular weight of 662.11 g/mol, XLogP of 5.02, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-fluoro-4-[(1S,2S,4S)-2-[methyl-[2-(methylamino)ethyl]amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide;formic acid is sourced from PubChem (CID 139433750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).