N-[4-[4-(dimethylamino)piperidin-1-yl]-5-fluoro-2-methylphenyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanamide

C27H39FN4O4S — CID 59598078

About N-[4-[4-(dimethylamino)piperidin-1-yl]-5-fluoro-2-methylphenyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanamide

N-[4-[4-(dimethylamino)piperidin-1-yl]-5-fluoro-2-methylphenyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanamide (PubChem CID 59598078) has the molecular formula C27H39FN4O4S and a molecular weight of 534.70 g/mol. Its IUPAC name is N-[4-[4-(dimethylamino)piperidin-1-yl]-5-fluoro-2-methylphenyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanamide.

Molecular Properties

• Compound Name: N-[4-[4-(dimethylamino)piperidin-1-yl]-5-fluoro-2-methylphenyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanamide
• PubChem CID: 59598078
• Molecular Formula: C27H39FN4O4S
• Molecular Weight: 534.70 g/mol
• Exact Mass: 534.27
• IUPAC Name: N-[4-[4-(dimethylamino)piperidin-1-yl]-5-fluoro-2-methylphenyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanamide
• SMILES: COc1cc(C)c(S(=O)(=O)N(C)CCC(=O)Nc2cc(F)c(N3CCC(N(C)C)CC3)cc2C)c(C)c1
• InChI: InChI=1S/C27H39FN4O4S/c1-18-16-25(32-12-8-21(9-13-32)30(4)5)23(28)17-24(18)29-26(33)10-11-31(6)37(34,35)27-19(2)14-22(36-7)15-20(27)3/h14-17,21H,8-13H2,1-7H3,(H,29,33)
• InChIKey: YHEVCVYWIZBPTQ-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.70
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(dimethylamino)piperidin-1-yl]-5-fluoro-2-methylphenyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanamide?

The IUPAC name of N-[4-[4-(dimethylamino)piperidin-1-yl]-5-fluoro-2-methylphenyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanamide (CID 59598078) is N-[4-[4-(dimethylamino)piperidin-1-yl]-5-fluoro-2-methylphenyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanamide.

What is the SMILES notation for N-[4-[4-(dimethylamino)piperidin-1-yl]-5-fluoro-2-methylphenyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanamide?

The canonical SMILES for N-[4-[4-(dimethylamino)piperidin-1-yl]-5-fluoro-2-methylphenyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanamide is COc1cc(C)c(S(=O)(=O)N(C)CCC(=O)Nc2cc(F)c(N3CCC(N(C)C)CC3)cc2C)c(C)c1.

What is the InChIKey of N-[4-[4-(dimethylamino)piperidin-1-yl]-5-fluoro-2-methylphenyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanamide?

The InChIKey is YHEVCVYWIZBPTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39FN4O4S/c1-18-16-25(32-12-8-21(9-13-32)30(4)5)23(28)17-24(18)29-26(33)10-11-31(6)37(34,35)27-19(2)14-22(36-7)15-20(27)3/h14-17,21H,8-13H2,1-7H3,(H,29,33).

What are the key properties of N-[4-[4-(dimethylamino)piperidin-1-yl]-5-fluoro-2-methylphenyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanamide?

N-[4-[4-(dimethylamino)piperidin-1-yl]-5-fluoro-2-methylphenyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanamide has a molecular weight of 534.70 g/mol, XLogP of 3.94, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(dimethylamino)piperidin-1-yl]-5-fluoro-2-methylphenyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanamide is sourced from PubChem (CID 59598078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).