4-[(3R)-3-[2-(2,6-dichlorophenyl)ethyl]-3-(dimethylamino)piperidin-1-yl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide;formic acid

C26H29Cl2F2N5O4S — CID 175846904

About 4-[(3R)-3-[2-(2,6-dichlorophenyl)ethyl]-3-(dimethylamino)piperidin-1-yl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide;formic acid

4-[(3R)-3-[2-(2,6-dichlorophenyl)ethyl]-3-(dimethylamino)piperidin-1-yl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide;formic acid (PubChem CID 175846904) has the molecular formula C26H29Cl2F2N5O4S and a molecular weight of 616.52 g/mol. Its IUPAC name is 4-[(3R)-3-[2-(2,6-dichlorophenyl)ethyl]-3-(dimethylamino)piperidin-1-yl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide;formic acid.

Molecular Properties

• Compound Name: 4-[(3R)-3-[2-(2,6-dichlorophenyl)ethyl]-3-(dimethylamino)piperidin-1-yl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide;formic acid
• PubChem CID: 175846904
• Molecular Formula: C26H29Cl2F2N5O4S
• Molecular Weight: 616.52 g/mol
• Exact Mass: 615.13
• IUPAC Name: 4-[(3R)-3-[2-(2,6-dichlorophenyl)ethyl]-3-(dimethylamino)piperidin-1-yl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide;formic acid
• SMILES: CN(C)[C@]1(CCc2c(Cl)cccc2Cl)CCCN(c2cc(F)c(S(=O)(=O)Nc3ccncn3)c(F)c2)C1.O=CO
• InChI: InChI=1S/C25H27Cl2F2N5O2S.CH2O2/c1-33(2)25(10-7-18-19(26)5-3-6-20(18)27)9-4-12-34(15-25)17-13-21(28)24(22(29)14-17)37(35,36)32-23-8-11-30-16-31-23;2-1-3/h3,5-6,8,11,13-14,16H,4,7,9-10,12,15H2,1-2H3,(H,30,31,32);1H,(H,2,3)/t25-;/m0./s1
• InChIKey: PJLJQHPAOHUPDA-UQIIZPHYSA-N
• XLogP: 5.10
• TPSA: 115.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.52
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
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 4-[(3R)-3-[2-(2,6-dichlorophenyl)ethyl]-3-(dimethylamino)piperidin-1-yl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide;formic acid?

The IUPAC name of 4-[(3R)-3-[2-(2,6-dichlorophenyl)ethyl]-3-(dimethylamino)piperidin-1-yl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide;formic acid (CID 175846904) is 4-[(3R)-3-[2-(2,6-dichlorophenyl)ethyl]-3-(dimethylamino)piperidin-1-yl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide;formic acid.

What is the SMILES notation for 4-[(3R)-3-[2-(2,6-dichlorophenyl)ethyl]-3-(dimethylamino)piperidin-1-yl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide;formic acid?

The canonical SMILES for 4-[(3R)-3-[2-(2,6-dichlorophenyl)ethyl]-3-(dimethylamino)piperidin-1-yl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide;formic acid is CN(C)[C@]1(CCc2c(Cl)cccc2Cl)CCCN(c2cc(F)c(S(=O)(=O)Nc3ccncn3)c(F)c2)C1.O=CO.

What is the InChIKey of 4-[(3R)-3-[2-(2,6-dichlorophenyl)ethyl]-3-(dimethylamino)piperidin-1-yl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide;formic acid?

The InChIKey is PJLJQHPAOHUPDA-UQIIZPHYSA-N. The full InChI is InChI=1S/C25H27Cl2F2N5O2S.CH2O2/c1-33(2)25(10-7-18-19(26)5-3-6-20(18)27)9-4-12-34(15-25)17-13-21(28)24(22(29)14-17)37(35,36)32-23-8-11-30-16-31-23;2-1-3/h3,5-6,8,11,13-14,16H,4,7,9-10,12,15H2,1-2H3,(H,30,31,32);1H,(H,2,3)/t25-;/m0./s1.

What are the key properties of 4-[(3R)-3-[2-(2,6-dichlorophenyl)ethyl]-3-(dimethylamino)piperidin-1-yl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide;formic acid?

4-[(3R)-3-[2-(2,6-dichlorophenyl)ethyl]-3-(dimethylamino)piperidin-1-yl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide;formic acid has a molecular weight of 616.52 g/mol, XLogP of 5.10, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3R)-3-[2-(2,6-dichlorophenyl)ethyl]-3-(dimethylamino)piperidin-1-yl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide;formic acid is sourced from PubChem (CID 175846904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).