N-[6-[[5-[3-(4-cyclohexylpiperazin-1-yl)propyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]hexyl]-5-(dimethylamino)naphthalene-1-sulfonamide

C41H60N4O3S — CID 53466466

About N-[6-[[5-[3-(4-cyclohexylpiperazin-1-yl)propyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]hexyl]-5-(dimethylamino)naphthalene-1-sulfonamide

N-[6-[[5-[3-(4-cyclohexylpiperazin-1-yl)propyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]hexyl]-5-(dimethylamino)naphthalene-1-sulfonamide (PubChem CID 53466466) has the molecular formula C41H60N4O3S and a molecular weight of 689.02 g/mol. Its IUPAC name is N-[6-[[5-[3-(4-cyclohexylpiperazin-1-yl)propyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]hexyl]-5-(dimethylamino)naphthalene-1-sulfonamide.

Molecular Properties

• Compound Name: N-[6-[[5-[3-(4-cyclohexylpiperazin-1-yl)propyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]hexyl]-5-(dimethylamino)naphthalene-1-sulfonamide
• PubChem CID: 53466466
• Molecular Formula: C41H60N4O3S
• Molecular Weight: 689.02 g/mol
• Exact Mass: 688.44
• IUPAC Name: N-[6-[[5-[3-(4-cyclohexylpiperazin-1-yl)propyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]hexyl]-5-(dimethylamino)naphthalene-1-sulfonamide
• SMILES: CN(C)c1cccc2c(S(=O)(=O)NCCCCCCOc3cccc4c3CCCC4CCCN3CCN(C4CCCCC4)CC3)cccc12
• InChI: InChI=1S/C41H60N4O3S/c1-43(2)39-23-11-22-38-36(39)20-13-25-41(38)49(46,47)42-26-8-3-4-9-32-48-40-24-12-19-35-33(15-10-21-37(35)40)16-14-27-44-28-30-45(31-29-44)34-17-6-5-7-18-34/h11-13,19-20,22-25,33-34,42H,3-10,14-18,21,26-32H2,1-2H3
• InChIKey: KFHFKTDGQUMDJY-UHFFFAOYSA-N
• XLogP: 7.97
• TPSA: 65.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.02
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[6-[[5-[3-(4-cyclohexylpiperazin-1-yl)propyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]hexyl]-5-(dimethylamino)naphthalene-1-sulfonamide?

The IUPAC name of N-[6-[[5-[3-(4-cyclohexylpiperazin-1-yl)propyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]hexyl]-5-(dimethylamino)naphthalene-1-sulfonamide (CID 53466466) is N-[6-[[5-[3-(4-cyclohexylpiperazin-1-yl)propyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]hexyl]-5-(dimethylamino)naphthalene-1-sulfonamide.

What is the SMILES notation for N-[6-[[5-[3-(4-cyclohexylpiperazin-1-yl)propyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]hexyl]-5-(dimethylamino)naphthalene-1-sulfonamide?

The canonical SMILES for N-[6-[[5-[3-(4-cyclohexylpiperazin-1-yl)propyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]hexyl]-5-(dimethylamino)naphthalene-1-sulfonamide is CN(C)c1cccc2c(S(=O)(=O)NCCCCCCOc3cccc4c3CCCC4CCCN3CCN(C4CCCCC4)CC3)cccc12.

What is the InChIKey of N-[6-[[5-[3-(4-cyclohexylpiperazin-1-yl)propyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]hexyl]-5-(dimethylamino)naphthalene-1-sulfonamide?

The InChIKey is KFHFKTDGQUMDJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H60N4O3S/c1-43(2)39-23-11-22-38-36(39)20-13-25-41(38)49(46,47)42-26-8-3-4-9-32-48-40-24-12-19-35-33(15-10-21-37(35)40)16-14-27-44-28-30-45(31-29-44)34-17-6-5-7-18-34/h11-13,19-20,22-25,33-34,42H,3-10,14-18,21,26-32H2,1-2H3.

What are the key properties of N-[6-[[5-[3-(4-cyclohexylpiperazin-1-yl)propyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]hexyl]-5-(dimethylamino)naphthalene-1-sulfonamide?

N-[6-[[5-[3-(4-cyclohexylpiperazin-1-yl)propyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]hexyl]-5-(dimethylamino)naphthalene-1-sulfonamide has a molecular weight of 689.02 g/mol, XLogP of 7.97, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[[5-[3-(4-cyclohexylpiperazin-1-yl)propyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]hexyl]-5-(dimethylamino)naphthalene-1-sulfonamide is sourced from PubChem (CID 53466466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).