N-[3-[8-[(4-chlorophenyl)methyl]-7-(diethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]propyl]-1-cyclopropylmethanesulfonamide

C28H39ClN2O2S — CID 57467345

About N-[3-[8-[(4-chlorophenyl)methyl]-7-(diethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]propyl]-1-cyclopropylmethanesulfonamide

N-[3-[8-[(4-chlorophenyl)methyl]-7-(diethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]propyl]-1-cyclopropylmethanesulfonamide (PubChem CID 57467345) has the molecular formula C28H39ClN2O2S and a molecular weight of 503.15 g/mol. Its IUPAC name is N-[3-[8-[(4-chlorophenyl)methyl]-7-(diethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]propyl]-1-cyclopropylmethanesulfonamide.

Molecular Properties

• Compound Name: N-[3-[8-[(4-chlorophenyl)methyl]-7-(diethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]propyl]-1-cyclopropylmethanesulfonamide
• PubChem CID: 57467345
• Molecular Formula: C28H39ClN2O2S
• Molecular Weight: 503.15 g/mol
• Exact Mass: 502.24
• IUPAC Name: N-[3-[8-[(4-chlorophenyl)methyl]-7-(diethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]propyl]-1-cyclopropylmethanesulfonamide
• SMILES: CCN(CC)C1CCc2ccc(CCCNS(=O)(=O)CC3CC3)cc2C1Cc1ccc(Cl)cc1
• InChI: InChI=1S/C28H39ClN2O2S/c1-3-31(4-2)28-16-13-24-12-9-21(6-5-17-30-34(32,33)20-23-7-8-23)18-26(24)27(28)19-22-10-14-25(29)15-11-22/h9-12,14-15,18,23,27-28,30H,3-8,13,16-17,19-20H2,1-2H3
• InChIKey: QBDNZKACLDDLNA-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.15
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[8-[(4-chlorophenyl)methyl]-7-(diethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]propyl]-1-cyclopropylmethanesulfonamide?

The IUPAC name of N-[3-[8-[(4-chlorophenyl)methyl]-7-(diethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]propyl]-1-cyclopropylmethanesulfonamide (CID 57467345) is N-[3-[8-[(4-chlorophenyl)methyl]-7-(diethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]propyl]-1-cyclopropylmethanesulfonamide.

What is the SMILES notation for N-[3-[8-[(4-chlorophenyl)methyl]-7-(diethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]propyl]-1-cyclopropylmethanesulfonamide?

The canonical SMILES for N-[3-[8-[(4-chlorophenyl)methyl]-7-(diethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]propyl]-1-cyclopropylmethanesulfonamide is CCN(CC)C1CCc2ccc(CCCNS(=O)(=O)CC3CC3)cc2C1Cc1ccc(Cl)cc1.

What is the InChIKey of N-[3-[8-[(4-chlorophenyl)methyl]-7-(diethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]propyl]-1-cyclopropylmethanesulfonamide?

The InChIKey is QBDNZKACLDDLNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39ClN2O2S/c1-3-31(4-2)28-16-13-24-12-9-21(6-5-17-30-34(32,33)20-23-7-8-23)18-26(24)27(28)19-22-10-14-25(29)15-11-22/h9-12,14-15,18,23,27-28,30H,3-8,13,16-17,19-20H2,1-2H3.

What are the key properties of N-[3-[8-[(4-chlorophenyl)methyl]-7-(diethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]propyl]-1-cyclopropylmethanesulfonamide?

N-[3-[8-[(4-chlorophenyl)methyl]-7-(diethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]propyl]-1-cyclopropylmethanesulfonamide has a molecular weight of 503.15 g/mol, XLogP of 5.58, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[8-[(4-chlorophenyl)methyl]-7-(diethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]propyl]-1-cyclopropylmethanesulfonamide is sourced from PubChem (CID 57467345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).