2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfinyl-[2-(dimethylamino)ethyl]amino]-N-hydroxyacetamide;ethane;2-pyrrolidin-1-ylethyl formate

C27H39ClF2N4O6S — CID 144574253

About 2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfinyl-[2-(dimethylamino)ethyl]amino]-N-hydroxyacetamide;ethane;2-pyrrolidin-1-ylethyl formate

2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfinyl-[2-(dimethylamino)ethyl]amino]-N-hydroxyacetamide;ethane;2-pyrrolidin-1-ylethyl formate (PubChem CID 144574253) has the molecular formula C27H39ClF2N4O6S and a molecular weight of 621.15 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfinyl-[2-(dimethylamino)ethyl]amino]-N-hydroxyacetamide;ethane;2-pyrrolidin-1-ylethyl formate.

Molecular Properties

• Compound Name: 2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfinyl-[2-(dimethylamino)ethyl]amino]-N-hydroxyacetamide;ethane;2-pyrrolidin-1-ylethyl formate
• PubChem CID: 144574253
• Molecular Formula: C27H39ClF2N4O6S
• Molecular Weight: 621.15 g/mol
• Exact Mass: 620.22
• IUPAC Name: 2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfinyl-[2-(dimethylamino)ethyl]amino]-N-hydroxyacetamide;ethane;2-pyrrolidin-1-ylethyl formate
• SMILES: CC.CN(C)CCN(CC(=O)NO)S(=O)c1cc(F)c(Oc2ccc(Cl)cc2)c(F)c1.O=COCCN1CCCC1
• InChI: InChI=1S/C18H20ClF2N3O4S.C7H13NO2.C2H6/c1-23(2)7-8-24(11-17(25)22-26)29(27)14-9-15(20)18(16(21)10-14)28-13-5-3-12(19)4-6-13;9-7-10-6-5-8-3-1-2-4-8;1-2/h3-6,9-10,26H,7-8,11H2,1-2H3,(H,22,25);7H,1-6H2;1-2H3
• InChIKey: QBHDFXPYSXUXSF-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 111.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.15
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfinyl-[2-(dimethylamino)ethyl]amino]-N-hydroxyacetamide;ethane;2-pyrrolidin-1-ylethyl formate?

The IUPAC name of 2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfinyl-[2-(dimethylamino)ethyl]amino]-N-hydroxyacetamide;ethane;2-pyrrolidin-1-ylethyl formate (CID 144574253) is 2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfinyl-[2-(dimethylamino)ethyl]amino]-N-hydroxyacetamide;ethane;2-pyrrolidin-1-ylethyl formate.

What is the SMILES notation for 2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfinyl-[2-(dimethylamino)ethyl]amino]-N-hydroxyacetamide;ethane;2-pyrrolidin-1-ylethyl formate?

The canonical SMILES for 2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfinyl-[2-(dimethylamino)ethyl]amino]-N-hydroxyacetamide;ethane;2-pyrrolidin-1-ylethyl formate is CC.CN(C)CCN(CC(=O)NO)S(=O)c1cc(F)c(Oc2ccc(Cl)cc2)c(F)c1.O=COCCN1CCCC1.

What is the InChIKey of 2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfinyl-[2-(dimethylamino)ethyl]amino]-N-hydroxyacetamide;ethane;2-pyrrolidin-1-ylethyl formate?

The InChIKey is QBHDFXPYSXUXSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClF2N3O4S.C7H13NO2.C2H6/c1-23(2)7-8-24(11-17(25)22-26)29(27)14-9-15(20)18(16(21)10-14)28-13-5-3-12(19)4-6-13;9-7-10-6-5-8-3-1-2-4-8;1-2/h3-6,9-10,26H,7-8,11H2,1-2H3,(H,22,25);7H,1-6H2;1-2H3.

What are the key properties of 2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfinyl-[2-(dimethylamino)ethyl]amino]-N-hydroxyacetamide;ethane;2-pyrrolidin-1-ylethyl formate?

2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfinyl-[2-(dimethylamino)ethyl]amino]-N-hydroxyacetamide;ethane;2-pyrrolidin-1-ylethyl formate has a molecular weight of 621.15 g/mol, XLogP of 4.08, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfinyl-[2-(dimethylamino)ethyl]amino]-N-hydroxyacetamide;ethane;2-pyrrolidin-1-ylethyl formate is sourced from PubChem (CID 144574253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).