N-[2-[3-[3-[4-(dimethylamino)piperidin-1-yl]phenyl]-2-oxopropoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide;N,N-dimethyl-1-(3-nitrophenyl)piperidin-4-amine;N,N-dimethylpiperidin-4-amine;1-fluoro-3-nitrobenzene

C54H80FN9O9S — CID 158718993

About N-[2-[3-[3-[4-(dimethylamino)piperidin-1-yl]phenyl]-2-oxopropoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide;N,N-dimethyl-1-(3-nitrophenyl)piperidin-4-amine;N,N-dimethylpiperidin-4-amine;1-fluoro-3-nitrobenzene

N-[2-[3-[3-[4-(dimethylamino)piperidin-1-yl]phenyl]-2-oxopropoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide;N,N-dimethyl-1-(3-nitrophenyl)piperidin-4-amine;N,N-dimethylpiperidin-4-amine;1-fluoro-3-nitrobenzene (PubChem CID 158718993) has the molecular formula C54H80FN9O9S and a molecular weight of 1050.35 g/mol. Its IUPAC name is N-[2-[3-[3-[4-(dimethylamino)piperidin-1-yl]phenyl]-2-oxopropoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide;N,N-dimethyl-1-(3-nitrophenyl)piperidin-4-amine;N,N-dimethylpiperidin-4-amine;1-fluoro-3-nitrobenzene.

Molecular Properties

• Compound Name: N-[2-[3-[3-[4-(dimethylamino)piperidin-1-yl]phenyl]-2-oxopropoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide;N,N-dimethyl-1-(3-nitrophenyl)piperidin-4-amine;N,N-dimethylpiperidin-4-amine;1-fluoro-3-nitrobenzene
• PubChem CID: 158718993
• Molecular Formula: C54H80FN9O9S
• Molecular Weight: 1050.35 g/mol
• Exact Mass: 1049.58
• IUPAC Name: N-[2-[3-[3-[4-(dimethylamino)piperidin-1-yl]phenyl]-2-oxopropoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide;N,N-dimethyl-1-(3-nitrophenyl)piperidin-4-amine;N,N-dimethylpiperidin-4-amine;1-fluoro-3-nitrobenzene
• SMILES: CN(C)C1CCN(c2cccc([N+](=O)[O-])c2)CC1.CN(C)C1CCNCC1.COc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)Cc2cccc(N3CCC(N(C)C)CC3)c2)c(C)c1.O=[N+]([O-])c1cccc(F)c1
• InChI: InChI=1S/C28H41N3O5S.C13H19N3O2.C7H16N2.C6H4FNO2/c1-21-16-27(35-6)17-22(2)28(21)37(33,34)30(5)14-15-36-20-26(32)19-23-8-7-9-25(18-23)31-12-10-24(11-13-31)29(3)4;1-14(2)11-6-8-15(9-7-11)12-4-3-5-13(10-12)16(17)18;1-9(2)7-3-5-8-6-4-7;7-5-2-1-3-6(4-5)8(9)10/h7-9,16-18,24H,10-15,19-20H2,1-6H3;3-5,10-11H,6-9H2,1-2H3;7-8H,3-6H2,1-2H3;1-4H
• InChIKey: IJRCQUVQFIXYQU-UHFFFAOYSA-N
• XLogP: 7.45
• TPSA: 187.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1050.35
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[3-[4-(dimethylamino)piperidin-1-yl]phenyl]-2-oxopropoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide;N,N-dimethyl-1-(3-nitrophenyl)piperidin-4-amine;N,N-dimethylpiperidin-4-amine;1-fluoro-3-nitrobenzene?

The IUPAC name of N-[2-[3-[3-[4-(dimethylamino)piperidin-1-yl]phenyl]-2-oxopropoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide;N,N-dimethyl-1-(3-nitrophenyl)piperidin-4-amine;N,N-dimethylpiperidin-4-amine;1-fluoro-3-nitrobenzene (CID 158718993) is N-[2-[3-[3-[4-(dimethylamino)piperidin-1-yl]phenyl]-2-oxopropoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide;N,N-dimethyl-1-(3-nitrophenyl)piperidin-4-amine;N,N-dimethylpiperidin-4-amine;1-fluoro-3-nitrobenzene.

What is the SMILES notation for N-[2-[3-[3-[4-(dimethylamino)piperidin-1-yl]phenyl]-2-oxopropoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide;N,N-dimethyl-1-(3-nitrophenyl)piperidin-4-amine;N,N-dimethylpiperidin-4-amine;1-fluoro-3-nitrobenzene?

The canonical SMILES for N-[2-[3-[3-[4-(dimethylamino)piperidin-1-yl]phenyl]-2-oxopropoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide;N,N-dimethyl-1-(3-nitrophenyl)piperidin-4-amine;N,N-dimethylpiperidin-4-amine;1-fluoro-3-nitrobenzene is CN(C)C1CCN(c2cccc([N+](=O)[O-])c2)CC1.CN(C)C1CCNCC1.COc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)Cc2cccc(N3CCC(N(C)C)CC3)c2)c(C)c1.O=[N+]([O-])c1cccc(F)c1.

What is the InChIKey of N-[2-[3-[3-[4-(dimethylamino)piperidin-1-yl]phenyl]-2-oxopropoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide;N,N-dimethyl-1-(3-nitrophenyl)piperidin-4-amine;N,N-dimethylpiperidin-4-amine;1-fluoro-3-nitrobenzene?

The InChIKey is IJRCQUVQFIXYQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N3O5S.C13H19N3O2.C7H16N2.C6H4FNO2/c1-21-16-27(35-6)17-22(2)28(21)37(33,34)30(5)14-15-36-20-26(32)19-23-8-7-9-25(18-23)31-12-10-24(11-13-31)29(3)4;1-14(2)11-6-8-15(9-7-11)12-4-3-5-13(10-12)16(17)18;1-9(2)7-3-5-8-6-4-7;7-5-2-1-3-6(4-5)8(9)10/h7-9,16-18,24H,10-15,19-20H2,1-6H3;3-5,10-11H,6-9H2,1-2H3;7-8H,3-6H2,1-2H3;1-4H.

What are the key properties of N-[2-[3-[3-[4-(dimethylamino)piperidin-1-yl]phenyl]-2-oxopropoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide;N,N-dimethyl-1-(3-nitrophenyl)piperidin-4-amine;N,N-dimethylpiperidin-4-amine;1-fluoro-3-nitrobenzene?

N-[2-[3-[3-[4-(dimethylamino)piperidin-1-yl]phenyl]-2-oxopropoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide;N,N-dimethyl-1-(3-nitrophenyl)piperidin-4-amine;N,N-dimethylpiperidin-4-amine;1-fluoro-3-nitrobenzene has a molecular weight of 1050.35 g/mol, XLogP of 7.45, 17 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-[3-[4-(dimethylamino)piperidin-1-yl]phenyl]-2-oxopropoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide;N,N-dimethyl-1-(3-nitrophenyl)piperidin-4-amine;N,N-dimethylpiperidin-4-amine;1-fluoro-3-nitrobenzene is sourced from PubChem (CID 158718993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).