N-[2-[3,5-dibenzoyl-4-(2,3-dimethylphenyl)piperidin-1-yl]ethyl]-6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexanamide

C47H54N4O5S — CID 68881212

About N-[2-[3,5-dibenzoyl-4-(2,3-dimethylphenyl)piperidin-1-yl]ethyl]-6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexanamide

N-[2-[3,5-dibenzoyl-4-(2,3-dimethylphenyl)piperidin-1-yl]ethyl]-6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexanamide (PubChem CID 68881212) has the molecular formula C47H54N4O5S and a molecular weight of 787.04 g/mol. Its IUPAC name is N-[2-[3,5-dibenzoyl-4-(2,3-dimethylphenyl)piperidin-1-yl]ethyl]-6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexanamide.

Molecular Properties

• Compound Name: N-[2-[3,5-dibenzoyl-4-(2,3-dimethylphenyl)piperidin-1-yl]ethyl]-6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexanamide
• PubChem CID: 68881212
• Molecular Formula: C47H54N4O5S
• Molecular Weight: 787.04 g/mol
• Exact Mass: 786.38
• IUPAC Name: N-[2-[3,5-dibenzoyl-4-(2,3-dimethylphenyl)piperidin-1-yl]ethyl]-6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexanamide
• SMILES: Cc1cccc(C2C(C(=O)c3ccccc3)CN(CCNC(=O)CCCCCNS(=O)(=O)c3cccc4c(N(C)C)cccc34)CC2C(=O)c2ccccc2)c1C
• InChI: InChI=1S/C47H54N4O5S/c1-33-17-14-22-37(34(33)2)45-40(46(53)35-18-8-5-9-19-35)31-51(32-41(45)47(54)36-20-10-6-11-21-36)30-29-48-44(52)27-12-7-13-28-49-57(55,56)43-26-16-23-38-39(43)24-15-25-42(38)50(3)4/h5-6,8-11,14-26,40-41,45,49H,7,12-13,27-32H2,1-4H3,(H,48,52)
• InChIKey: CQJBCNMBDFTKQE-UHFFFAOYSA-N
• XLogP: 7.58
• TPSA: 115.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.04
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[3,5-dibenzoyl-4-(2,3-dimethylphenyl)piperidin-1-yl]ethyl]-6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexanamide?

The IUPAC name of N-[2-[3,5-dibenzoyl-4-(2,3-dimethylphenyl)piperidin-1-yl]ethyl]-6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexanamide (CID 68881212) is N-[2-[3,5-dibenzoyl-4-(2,3-dimethylphenyl)piperidin-1-yl]ethyl]-6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexanamide.

What is the SMILES notation for N-[2-[3,5-dibenzoyl-4-(2,3-dimethylphenyl)piperidin-1-yl]ethyl]-6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexanamide?

The canonical SMILES for N-[2-[3,5-dibenzoyl-4-(2,3-dimethylphenyl)piperidin-1-yl]ethyl]-6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexanamide is Cc1cccc(C2C(C(=O)c3ccccc3)CN(CCNC(=O)CCCCCNS(=O)(=O)c3cccc4c(N(C)C)cccc34)CC2C(=O)c2ccccc2)c1C.

What is the InChIKey of N-[2-[3,5-dibenzoyl-4-(2,3-dimethylphenyl)piperidin-1-yl]ethyl]-6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexanamide?

The InChIKey is CQJBCNMBDFTKQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H54N4O5S/c1-33-17-14-22-37(34(33)2)45-40(46(53)35-18-8-5-9-19-35)31-51(32-41(45)47(54)36-20-10-6-11-21-36)30-29-48-44(52)27-12-7-13-28-49-57(55,56)43-26-16-23-38-39(43)24-15-25-42(38)50(3)4/h5-6,8-11,14-26,40-41,45,49H,7,12-13,27-32H2,1-4H3,(H,48,52).

What are the key properties of N-[2-[3,5-dibenzoyl-4-(2,3-dimethylphenyl)piperidin-1-yl]ethyl]-6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexanamide?

N-[2-[3,5-dibenzoyl-4-(2,3-dimethylphenyl)piperidin-1-yl]ethyl]-6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexanamide has a molecular weight of 787.04 g/mol, XLogP of 7.58, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3,5-dibenzoyl-4-(2,3-dimethylphenyl)piperidin-1-yl]ethyl]-6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexanamide is sourced from PubChem (CID 68881212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).