4-chloro-3-hydroxysulfanyl-N-(3,4,5-trifluorophenyl)benzamide;1-spiro[2.3]hexan-2-ylpropane-1,2-diol

C22H23ClF3NO4S — CID 142538034

About 4-chloro-3-hydroxysulfanyl-N-(3,4,5-trifluorophenyl)benzamide;1-spiro[2.3]hexan-2-ylpropane-1,2-diol

4-chloro-3-hydroxysulfanyl-N-(3,4,5-trifluorophenyl)benzamide;1-spiro[2.3]hexan-2-ylpropane-1,2-diol (PubChem CID 142538034) has the molecular formula C22H23ClF3NO4S and a molecular weight of 489.94 g/mol. Its IUPAC name is 4-chloro-3-hydroxysulfanyl-N-(3,4,5-trifluorophenyl)benzamide;1-spiro[2.3]hexan-2-ylpropane-1,2-diol.

Molecular Properties

• Compound Name: 4-chloro-3-hydroxysulfanyl-N-(3,4,5-trifluorophenyl)benzamide;1-spiro[2.3]hexan-2-ylpropane-1,2-diol
• PubChem CID: 142538034
• Molecular Formula: C22H23ClF3NO4S
• Molecular Weight: 489.94 g/mol
• Exact Mass: 489.10
• IUPAC Name: 4-chloro-3-hydroxysulfanyl-N-(3,4,5-trifluorophenyl)benzamide;1-spiro[2.3]hexan-2-ylpropane-1,2-diol
• SMILES: CC(O)C(O)C1CC12CCC2.O=C(Nc1cc(F)c(F)c(F)c1)c1ccc(Cl)c(SO)c1
• InChI: InChI=1S/C13H7ClF3NO2S.C9H16O2/c14-8-2-1-6(3-11(8)21-20)13(19)18-7-4-9(15)12(17)10(16)5-7;1-6(10)8(11)7-5-9(7)3-2-4-9/h1-5,20H,(H,18,19);6-8,10-11H,2-5H2,1H3
• InChIKey: KVZQGWDTOOBYFE-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 89.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.94
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-hydroxysulfanyl-N-(3,4,5-trifluorophenyl)benzamide;1-spiro[2.3]hexan-2-ylpropane-1,2-diol?

The IUPAC name of 4-chloro-3-hydroxysulfanyl-N-(3,4,5-trifluorophenyl)benzamide;1-spiro[2.3]hexan-2-ylpropane-1,2-diol (CID 142538034) is 4-chloro-3-hydroxysulfanyl-N-(3,4,5-trifluorophenyl)benzamide;1-spiro[2.3]hexan-2-ylpropane-1,2-diol.

What is the SMILES notation for 4-chloro-3-hydroxysulfanyl-N-(3,4,5-trifluorophenyl)benzamide;1-spiro[2.3]hexan-2-ylpropane-1,2-diol?

The canonical SMILES for 4-chloro-3-hydroxysulfanyl-N-(3,4,5-trifluorophenyl)benzamide;1-spiro[2.3]hexan-2-ylpropane-1,2-diol is CC(O)C(O)C1CC12CCC2.O=C(Nc1cc(F)c(F)c(F)c1)c1ccc(Cl)c(SO)c1.

What is the InChIKey of 4-chloro-3-hydroxysulfanyl-N-(3,4,5-trifluorophenyl)benzamide;1-spiro[2.3]hexan-2-ylpropane-1,2-diol?

The InChIKey is KVZQGWDTOOBYFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClF3NO2S.C9H16O2/c14-8-2-1-6(3-11(8)21-20)13(19)18-7-4-9(15)12(17)10(16)5-7;1-6(10)8(11)7-5-9(7)3-2-4-9/h1-5,20H,(H,18,19);6-8,10-11H,2-5H2,1H3.

What are the key properties of 4-chloro-3-hydroxysulfanyl-N-(3,4,5-trifluorophenyl)benzamide;1-spiro[2.3]hexan-2-ylpropane-1,2-diol?

4-chloro-3-hydroxysulfanyl-N-(3,4,5-trifluorophenyl)benzamide;1-spiro[2.3]hexan-2-ylpropane-1,2-diol has a molecular weight of 489.94 g/mol, XLogP of 5.49, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-hydroxysulfanyl-N-(3,4,5-trifluorophenyl)benzamide;1-spiro[2.3]hexan-2-ylpropane-1,2-diol is sourced from PubChem (CID 142538034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).