2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfinyl-[2-[ethyl(methyl)amino]ethyl]amino]-N-hydroxyacetamide;N,N-dimethylformamide;ethane

C26H41ClF2N4O5S — CID 144574222

IUPAC2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfinyl-[2-[ethyl(methyl)amino]ethyl]amino]-N-hydroxyacetamide;N,N-dimethylformamide;ethane
SMILESCC.CC.CCN(C)CCN(CC(=O)NO)S(=O)c1cc(F)c(Oc2ccc(Cl)cc2)c(F)c1.CN(C)C=O
InChIInChI=1S/C19H22ClF2N3O4S.C3H7NO.2C2H6/c1-3-24(2)8-9-25(12-18(26)23-27)30(28)15-10-16(21)19(17(22)11-15)29-14-6-4-13(20)5-7-14;1-4(2)3-5;2*1-2/h4-7,10-11,27H,3,8-9,12H2,1-2H3,(H,23,26);3H,1-2H3;2*1-2H3
InChIKeyDNHKTIWJKHPLIO-UHFFFAOYSA-N
MW595.15 g/mol
LogP4.95
Rot. Bonds11

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

2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfinyl-[2-[ethyl(methyl)amino]ethyl]amino]-N-hydroxyacetamide;N,N-dimethylformamide;ethane (PubChem CID 144574222) has the molecular formula C26H41ClF2N4O5S and a molecular weight of 595.15 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfinyl-[2-[ethyl(methyl)amino]ethyl]amino]-N-hydroxyacetamide;N,N-dimethylformamide;ethane.

Molecular Properties

Compound Name2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfinyl-[2-[ethyl(methyl)amino]ethyl]amino]-N-hydroxyacetamide;N,N-dimethylformamide;ethane
PubChem CID144574222
Molecular FormulaC26H41ClF2N4O5S
Molecular Weight595.15 g/mol
Exact Mass594.25
IUPAC Name2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfinyl-[2-[ethyl(methyl)amino]ethyl]amino]-N-hydroxyacetamide;N,N-dimethylformamide;ethane
SMILESCC.CC.CCN(C)CCN(CC(=O)NO)S(=O)c1cc(F)c(Oc2ccc(Cl)cc2)c(F)c1.CN(C)C=O
InChIInChI=1S/C19H22ClF2N3O4S.C3H7NO.2C2H6/c1-3-24(2)8-9-25(12-18(26)23-27)30(28)15-10-16(21)19(17(22)11-15)29-14-6-4-13(20)5-7-14;1-4(2)3-5;2*1-2/h4-7,10-11,27H,3,8-9,12H2,1-2H3,(H,23,26);3H,1-2H3;2*1-2H3
InChIKeyDNHKTIWJKHPLIO-UHFFFAOYSA-N
XLogP4.95
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.15
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-[ethyl(methyl)amino]ethyl]amino]-N-hydroxyacetamide;N,N-dimethylformamide;ethane?
The IUPAC name of 2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfinyl-[2-[ethyl(methyl)amino]ethyl]amino]-N-hydroxyacetamide;N,N-dimethylformamide;ethane (CID 144574222) is 2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfinyl-[2-[ethyl(methyl)amino]ethyl]amino]-N-hydroxyacetamide;N,N-dimethylformamide;ethane.
What is the SMILES notation for 2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfinyl-[2-[ethyl(methyl)amino]ethyl]amino]-N-hydroxyacetamide;N,N-dimethylformamide;ethane?
The canonical SMILES for 2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfinyl-[2-[ethyl(methyl)amino]ethyl]amino]-N-hydroxyacetamide;N,N-dimethylformamide;ethane is CC.CC.CCN(C)CCN(CC(=O)NO)S(=O)c1cc(F)c(Oc2ccc(Cl)cc2)c(F)c1.CN(C)C=O.
What is the InChIKey of 2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfinyl-[2-[ethyl(methyl)amino]ethyl]amino]-N-hydroxyacetamide;N,N-dimethylformamide;ethane?
The InChIKey is DNHKTIWJKHPLIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClF2N3O4S.C3H7NO.2C2H6/c1-3-24(2)8-9-25(12-18(26)23-27)30(28)15-10-16(21)19(17(22)11-15)29-14-6-4-13(20)5-7-14;1-4(2)3-5;2*1-2/h4-7,10-11,27H,3,8-9,12H2,1-2H3,(H,23,26);3H,1-2H3;2*1-2H3.
What are the key properties of 2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfinyl-[2-[ethyl(methyl)amino]ethyl]amino]-N-hydroxyacetamide;N,N-dimethylformamide;ethane?
2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfinyl-[2-[ethyl(methyl)amino]ethyl]amino]-N-hydroxyacetamide;N,N-dimethylformamide;ethane has a molecular weight of 595.15 g/mol, XLogP of 4.95, 11 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-[ethyl(methyl)amino]ethyl]amino]-N-hydroxyacetamide;N,N-dimethylformamide;ethane is sourced from PubChem (CID 144574222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).