N-[2-[[7-amino-8-[(2,4-dichlorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-methylpyrazole-4-sulfonamide

C23H26Cl2N4O3S — CID 57487105

About N-[2-[[7-amino-8-[(2,4-dichlorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-methylpyrazole-4-sulfonamide

N-[2-[[7-amino-8-[(2,4-dichlorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-methylpyrazole-4-sulfonamide (PubChem CID 57487105) has the molecular formula C23H26Cl2N4O3S and a molecular weight of 509.46 g/mol. Its IUPAC name is N-[2-[[7-amino-8-[(2,4-dichlorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-methylpyrazole-4-sulfonamide.

Molecular Properties

• Compound Name: N-[2-[[7-amino-8-[(2,4-dichlorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-methylpyrazole-4-sulfonamide
• PubChem CID: 57487105
• Molecular Formula: C23H26Cl2N4O3S
• Molecular Weight: 509.46 g/mol
• Exact Mass: 508.11
• IUPAC Name: N-[2-[[7-amino-8-[(2,4-dichlorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-methylpyrazole-4-sulfonamide
• SMILES: Cn1cc(S(=O)(=O)NCCOc2ccc3c(c2)C(Cc2ccc(Cl)cc2Cl)C(N)CC3)cn1
• InChI: InChI=1S/C23H26Cl2N4O3S/c1-29-14-19(13-27-29)33(30,31)28-8-9-32-18-6-3-15-4-7-23(26)21(20(15)12-18)10-16-2-5-17(24)11-22(16)25/h2-3,5-6,11-14,21,23,28H,4,7-10,26H2,1H3
• InChIKey: FWTHODINAQNFPK-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 99.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.46
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	2
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-[2-[[7-amino-8-[(2,4-dichlorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-methylpyrazole-4-sulfonamide?

The IUPAC name of N-[2-[[7-amino-8-[(2,4-dichlorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-methylpyrazole-4-sulfonamide (CID 57487105) is N-[2-[[7-amino-8-[(2,4-dichlorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-methylpyrazole-4-sulfonamide.

What is the SMILES notation for N-[2-[[7-amino-8-[(2,4-dichlorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-methylpyrazole-4-sulfonamide?

The canonical SMILES for N-[2-[[7-amino-8-[(2,4-dichlorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-methylpyrazole-4-sulfonamide is Cn1cc(S(=O)(=O)NCCOc2ccc3c(c2)C(Cc2ccc(Cl)cc2Cl)C(N)CC3)cn1.

What is the InChIKey of N-[2-[[7-amino-8-[(2,4-dichlorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-methylpyrazole-4-sulfonamide?

The InChIKey is FWTHODINAQNFPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26Cl2N4O3S/c1-29-14-19(13-27-29)33(30,31)28-8-9-32-18-6-3-15-4-7-23(26)21(20(15)12-18)10-16-2-5-17(24)11-22(16)25/h2-3,5-6,11-14,21,23,28H,4,7-10,26H2,1H3.

What are the key properties of N-[2-[[7-amino-8-[(2,4-dichlorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-methylpyrazole-4-sulfonamide?

N-[2-[[7-amino-8-[(2,4-dichlorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-methylpyrazole-4-sulfonamide has a molecular weight of 509.46 g/mol, XLogP of 3.68, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[7-amino-8-[(2,4-dichlorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-methylpyrazole-4-sulfonamide is sourced from PubChem (CID 57487105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).