2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfanyl-[2-[methyl(pyridin-4-ylmethylsulfinyl)amino]ethyl]amino]-N-hydroxyacetamide;ethane

C27H35ClF2N4O4S2 — CID 142842519

About 2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfanyl-[2-[methyl(pyridin-4-ylmethylsulfinyl)amino]ethyl]amino]-N-hydroxyacetamide;ethane

2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfanyl-[2-[methyl(pyridin-4-ylmethylsulfinyl)amino]ethyl]amino]-N-hydroxyacetamide;ethane (PubChem CID 142842519) has the molecular formula C27H35ClF2N4O4S2 and a molecular weight of 617.18 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfanyl-[2-[methyl(pyridin-4-ylmethylsulfinyl)amino]ethyl]amino]-N-hydroxyacetamide;ethane.

Molecular Properties

• Compound Name: 2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfanyl-[2-[methyl(pyridin-4-ylmethylsulfinyl)amino]ethyl]amino]-N-hydroxyacetamide;ethane
• PubChem CID: 142842519
• Molecular Formula: C27H35ClF2N4O4S2
• Molecular Weight: 617.18 g/mol
• Exact Mass: 616.18
• IUPAC Name: 2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfanyl-[2-[methyl(pyridin-4-ylmethylsulfinyl)amino]ethyl]amino]-N-hydroxyacetamide;ethane
• SMILES: CC.CC.CN(CCN(CC(=O)NO)Sc1cc(F)c(Oc2ccc(Cl)cc2)c(F)c1)S(=O)Cc1ccncc1
• InChI: InChI=1S/C23H23ClF2N4O4S2.2C2H6/c1-29(36(33)15-16-6-8-27-9-7-16)10-11-30(14-22(31)28-32)35-19-12-20(25)23(21(26)13-19)34-18-4-2-17(24)3-5-18;2*1-2/h2-9,12-13,32H,10-11,14-15H2,1H3,(H,28,31);2*1-2H3
• InChIKey: YPXQHYGDBJABFV-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 95.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.18
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfanyl-[2-[methyl(pyridin-4-ylmethylsulfinyl)amino]ethyl]amino]-N-hydroxyacetamide;ethane?

The IUPAC name of 2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfanyl-[2-[methyl(pyridin-4-ylmethylsulfinyl)amino]ethyl]amino]-N-hydroxyacetamide;ethane (CID 142842519) is 2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfanyl-[2-[methyl(pyridin-4-ylmethylsulfinyl)amino]ethyl]amino]-N-hydroxyacetamide;ethane.

What is the SMILES notation for 2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfanyl-[2-[methyl(pyridin-4-ylmethylsulfinyl)amino]ethyl]amino]-N-hydroxyacetamide;ethane?

The canonical SMILES for 2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfanyl-[2-[methyl(pyridin-4-ylmethylsulfinyl)amino]ethyl]amino]-N-hydroxyacetamide;ethane is CC.CC.CN(CCN(CC(=O)NO)Sc1cc(F)c(Oc2ccc(Cl)cc2)c(F)c1)S(=O)Cc1ccncc1.

What is the InChIKey of 2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfanyl-[2-[methyl(pyridin-4-ylmethylsulfinyl)amino]ethyl]amino]-N-hydroxyacetamide;ethane?

The InChIKey is YPXQHYGDBJABFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClF2N4O4S2.2C2H6/c1-29(36(33)15-16-6-8-27-9-7-16)10-11-30(14-22(31)28-32)35-19-12-20(25)23(21(26)13-19)34-18-4-2-17(24)3-5-18;2*1-2/h2-9,12-13,32H,10-11,14-15H2,1H3,(H,28,31);2*1-2H3.

What are the key properties of 2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfanyl-[2-[methyl(pyridin-4-ylmethylsulfinyl)amino]ethyl]amino]-N-hydroxyacetamide;ethane?

2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfanyl-[2-[methyl(pyridin-4-ylmethylsulfinyl)amino]ethyl]amino]-N-hydroxyacetamide;ethane has a molecular weight of 617.18 g/mol, XLogP of 6.47, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfanyl-[2-[methyl(pyridin-4-ylmethylsulfinyl)amino]ethyl]amino]-N-hydroxyacetamide;ethane is sourced from PubChem (CID 142842519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).