2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfinyl-[2-[methyl(2-piperidin-1-ylethylsulfinyl)amino]ethyl]amino]-N-hydroxyacetamide

C24H31ClF2N4O5S2 — CID 144574188

IUPAC2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfinyl-[2-[methyl(2-piperidin-1-ylethylsulfinyl)amino]ethyl]amino]-N-hydroxyacetamide
SMILESCN(CCN(CC(=O)NO)S(=O)c1cc(F)c(Oc2ccc(Cl)cc2)c(F)c1)S(=O)CCN1CCCCC1
InChIInChI=1S/C24H31ClF2N4O5S2/c1-29(37(34)14-13-30-9-3-2-4-10-30)11-12-31(17-23(32)28-33)38(35)20-15-21(26)24(22(27)16-20)36-19-7-5-18(25)6-8-19/h5-8,15-16,33H,2-4,9-14,17H2,1H3,(H,28,32)
InChIKeyYLLCEWAEAJVCRE-UHFFFAOYSA-N
MW593.12 g/mol
LogP3.32
Rot. Bonds13

About 2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfinyl-[2-[methyl(2-piperidin-1-ylethylsulfinyl)amino]ethyl]amino]-N-hydroxyacetamide

2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfinyl-[2-[methyl(2-piperidin-1-ylethylsulfinyl)amino]ethyl]amino]-N-hydroxyacetamide (PubChem CID 144574188) has the molecular formula C24H31ClF2N4O5S2 and a molecular weight of 593.12 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfinyl-[2-[methyl(2-piperidin-1-ylethylsulfinyl)amino]ethyl]amino]-N-hydroxyacetamide.

Molecular Properties

Compound Name2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfinyl-[2-[methyl(2-piperidin-1-ylethylsulfinyl)amino]ethyl]amino]-N-hydroxyacetamide
PubChem CID144574188
Molecular FormulaC24H31ClF2N4O5S2
Molecular Weight593.12 g/mol
Exact Mass592.14
IUPAC Name2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfinyl-[2-[methyl(2-piperidin-1-ylethylsulfinyl)amino]ethyl]amino]-N-hydroxyacetamide
SMILESCN(CCN(CC(=O)NO)S(=O)c1cc(F)c(Oc2ccc(Cl)cc2)c(F)c1)S(=O)CCN1CCCCC1
InChIInChI=1S/C24H31ClF2N4O5S2/c1-29(37(34)14-13-30-9-3-2-4-10-30)11-12-31(17-23(32)28-33)38(35)20-15-21(26)24(22(27)16-20)36-19-7-5-18(25)6-8-19/h5-8,15-16,33H,2-4,9-14,17H2,1H3,(H,28,32)
InChIKeyYLLCEWAEAJVCRE-UHFFFAOYSA-N
XLogP3.32
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.12
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfinyl-[2-[methyl(2-piperidin-1-ylethylsulfinyl)amino]ethyl]amino]-N-hydroxyacetamide?
The IUPAC name of 2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfinyl-[2-[methyl(2-piperidin-1-ylethylsulfinyl)amino]ethyl]amino]-N-hydroxyacetamide (CID 144574188) is 2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfinyl-[2-[methyl(2-piperidin-1-ylethylsulfinyl)amino]ethyl]amino]-N-hydroxyacetamide.
What is the SMILES notation for 2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfinyl-[2-[methyl(2-piperidin-1-ylethylsulfinyl)amino]ethyl]amino]-N-hydroxyacetamide?
The canonical SMILES for 2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfinyl-[2-[methyl(2-piperidin-1-ylethylsulfinyl)amino]ethyl]amino]-N-hydroxyacetamide is CN(CCN(CC(=O)NO)S(=O)c1cc(F)c(Oc2ccc(Cl)cc2)c(F)c1)S(=O)CCN1CCCCC1.
What is the InChIKey of 2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfinyl-[2-[methyl(2-piperidin-1-ylethylsulfinyl)amino]ethyl]amino]-N-hydroxyacetamide?
The InChIKey is YLLCEWAEAJVCRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClF2N4O5S2/c1-29(37(34)14-13-30-9-3-2-4-10-30)11-12-31(17-23(32)28-33)38(35)20-15-21(26)24(22(27)16-20)36-19-7-5-18(25)6-8-19/h5-8,15-16,33H,2-4,9-14,17H2,1H3,(H,28,32).
What are the key properties of 2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfinyl-[2-[methyl(2-piperidin-1-ylethylsulfinyl)amino]ethyl]amino]-N-hydroxyacetamide?
2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfinyl-[2-[methyl(2-piperidin-1-ylethylsulfinyl)amino]ethyl]amino]-N-hydroxyacetamide has a molecular weight of 593.12 g/mol, XLogP of 3.32, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfinyl-[2-[methyl(2-piperidin-1-ylethylsulfinyl)amino]ethyl]amino]-N-hydroxyacetamide is sourced from PubChem (CID 144574188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).