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

C24H30Cl2N2O4S — CID 18848792

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

4-butoxy-3,5-dichloro-N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)benzamide (PubChem CID 18848792) has the molecular formula C24H30Cl2N2O4S and a molecular weight of 513.49 g/mol. Its IUPAC name is 4-butoxy-3,5-dichloro-N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)benzamide.

Molecular Properties

• Compound Name: 4-butoxy-3,5-dichloro-N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)benzamide
• PubChem CID: 18848792
• Molecular Formula: C24H30Cl2N2O4S
• Molecular Weight: 513.49 g/mol
• Exact Mass: 512.13
• IUPAC Name: 4-butoxy-3,5-dichloro-N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)benzamide
• SMILES: CCCCOc1c(Cl)cc(C(=O)N(Cc2ccc(N(C)C)cc2)C2CCS(=O)(=O)C2)cc1Cl
• InChI: InChI=1S/C24H30Cl2N2O4S/c1-4-5-11-32-23-21(25)13-18(14-22(23)26)24(29)28(20-10-12-33(30,31)16-20)15-17-6-8-19(9-7-17)27(2)3/h6-9,13-14,20H,4-5,10-12,15-16H2,1-3H3
• InChIKey: VAGKOVWOAXTOPD-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 66.92 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.49
LogP ≤ 5	5.07
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 4-butoxy-3,5-dichloro-N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)benzamide?

The IUPAC name of 4-butoxy-3,5-dichloro-N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)benzamide (CID 18848792) is 4-butoxy-3,5-dichloro-N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)benzamide.

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

The canonical SMILES for 4-butoxy-3,5-dichloro-N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)benzamide is CCCCOc1c(Cl)cc(C(=O)N(Cc2ccc(N(C)C)cc2)C2CCS(=O)(=O)C2)cc1Cl.

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

The InChIKey is VAGKOVWOAXTOPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30Cl2N2O4S/c1-4-5-11-32-23-21(25)13-18(14-22(23)26)24(29)28(20-10-12-33(30,31)16-20)15-17-6-8-19(9-7-17)27(2)3/h6-9,13-14,20H,4-5,10-12,15-16H2,1-3H3.

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

4-butoxy-3,5-dichloro-N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)benzamide has a molecular weight of 513.49 g/mol, XLogP of 5.07, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butoxy-3,5-dichloro-N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)benzamide is sourced from PubChem (CID 18848792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).