3,5-dichloro-N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-4-hexoxybenzamide

C26H34Cl2N2O4S — CID 18848954

About 3,5-dichloro-N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-4-hexoxybenzamide

3,5-dichloro-N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-4-hexoxybenzamide (PubChem CID 18848954) has the molecular formula C26H34Cl2N2O4S and a molecular weight of 541.54 g/mol. Its IUPAC name is 3,5-dichloro-N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-4-hexoxybenzamide.

Molecular Properties

• Compound Name: 3,5-dichloro-N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-4-hexoxybenzamide
• PubChem CID: 18848954
• Molecular Formula: C26H34Cl2N2O4S
• Molecular Weight: 541.54 g/mol
• Exact Mass: 540.16
• IUPAC Name: 3,5-dichloro-N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-4-hexoxybenzamide
• SMILES: CCCCCCOc1c(Cl)cc(C(=O)N(Cc2ccc(N(C)C)cc2)C2CCS(=O)(=O)C2)cc1Cl
• InChI: InChI=1S/C26H34Cl2N2O4S/c1-4-5-6-7-13-34-25-23(27)15-20(16-24(25)28)26(31)30(22-12-14-35(32,33)18-22)17-19-8-10-21(11-9-19)29(2)3/h8-11,15-16,22H,4-7,12-14,17-18H2,1-3H3
• InChIKey: FRXLLHSTNGCSDL-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 66.92 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.54
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-4-hexoxybenzamide?

The IUPAC name of 3,5-dichloro-N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-4-hexoxybenzamide (CID 18848954) is 3,5-dichloro-N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-4-hexoxybenzamide.

What is the SMILES notation for 3,5-dichloro-N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-4-hexoxybenzamide?

The canonical SMILES for 3,5-dichloro-N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-4-hexoxybenzamide is CCCCCCOc1c(Cl)cc(C(=O)N(Cc2ccc(N(C)C)cc2)C2CCS(=O)(=O)C2)cc1Cl.

What is the InChIKey of 3,5-dichloro-N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-4-hexoxybenzamide?

The InChIKey is FRXLLHSTNGCSDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34Cl2N2O4S/c1-4-5-6-7-13-34-25-23(27)15-20(16-24(25)28)26(31)30(22-12-14-35(32,33)18-22)17-19-8-10-21(11-9-19)29(2)3/h8-11,15-16,22H,4-7,12-14,17-18H2,1-3H3.

What are the key properties of 3,5-dichloro-N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-4-hexoxybenzamide?

3,5-dichloro-N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-4-hexoxybenzamide has a molecular weight of 541.54 g/mol, XLogP of 5.85, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dichloro-N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-4-hexoxybenzamide is sourced from PubChem (CID 18848954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).