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

C28H29ClF2N4O4S2 — CID 144574305

IUPAC2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfinyl-[2-[isoquinolin-5-ylsulfanyl(methyl)amino]ethyl]amino]-N-hydroxyacetamide;ethane
SMILESCC.CN(CCN(CC(=O)NO)S(=O)c1cc(F)c(Oc2ccc(Cl)cc2)c(F)c1)Sc1cccc2cnccc12
InChIInChI=1S/C26H23ClF2N4O4S2.C2H6/c1-32(38-24-4-2-3-17-15-30-10-9-21(17)24)11-12-33(16-25(34)31-35)39(36)20-13-22(28)26(23(29)14-20)37-19-7-5-18(27)6-8-19;1-2/h2-10,13-15,35H,11-12,16H2,1H3,(H,31,34);1-2H3
InChIKeyFMCHADBMJLWAQR-UHFFFAOYSA-N
MW623.15 g/mol
LogP6.45
Rot. Bonds11

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

2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfinyl-[2-[isoquinolin-5-ylsulfanyl(methyl)amino]ethyl]amino]-N-hydroxyacetamide;ethane (PubChem CID 144574305) has the molecular formula C28H29ClF2N4O4S2 and a molecular weight of 623.15 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfinyl-[2-[isoquinolin-5-ylsulfanyl(methyl)amino]ethyl]amino]-N-hydroxyacetamide;ethane.

Molecular Properties

Compound Name2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfinyl-[2-[isoquinolin-5-ylsulfanyl(methyl)amino]ethyl]amino]-N-hydroxyacetamide;ethane
PubChem CID144574305
Molecular FormulaC28H29ClF2N4O4S2
Molecular Weight623.15 g/mol
Exact Mass622.13
IUPAC Name2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfinyl-[2-[isoquinolin-5-ylsulfanyl(methyl)amino]ethyl]amino]-N-hydroxyacetamide;ethane
SMILESCC.CN(CCN(CC(=O)NO)S(=O)c1cc(F)c(Oc2ccc(Cl)cc2)c(F)c1)Sc1cccc2cnccc12
InChIInChI=1S/C26H23ClF2N4O4S2.C2H6/c1-32(38-24-4-2-3-17-15-30-10-9-21(17)24)11-12-33(16-25(34)31-35)39(36)20-13-22(28)26(23(29)14-20)37-19-7-5-18(27)6-8-19;1-2/h2-10,13-15,35H,11-12,16H2,1H3,(H,31,34);1-2H3
InChIKeyFMCHADBMJLWAQR-UHFFFAOYSA-N
XLogP6.45
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.15
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfinyl-[2-[isoquinolin-5-ylsulfanyl(methyl)amino]ethyl]amino]-N-hydroxyacetamide;ethane?
The IUPAC name of 2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfinyl-[2-[isoquinolin-5-ylsulfanyl(methyl)amino]ethyl]amino]-N-hydroxyacetamide;ethane (CID 144574305) is 2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfinyl-[2-[isoquinolin-5-ylsulfanyl(methyl)amino]ethyl]amino]-N-hydroxyacetamide;ethane.
What is the SMILES notation for 2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfinyl-[2-[isoquinolin-5-ylsulfanyl(methyl)amino]ethyl]amino]-N-hydroxyacetamide;ethane?
The canonical SMILES for 2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfinyl-[2-[isoquinolin-5-ylsulfanyl(methyl)amino]ethyl]amino]-N-hydroxyacetamide;ethane is CC.CN(CCN(CC(=O)NO)S(=O)c1cc(F)c(Oc2ccc(Cl)cc2)c(F)c1)Sc1cccc2cnccc12.
What is the InChIKey of 2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfinyl-[2-[isoquinolin-5-ylsulfanyl(methyl)amino]ethyl]amino]-N-hydroxyacetamide;ethane?
The InChIKey is FMCHADBMJLWAQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClF2N4O4S2.C2H6/c1-32(38-24-4-2-3-17-15-30-10-9-21(17)24)11-12-33(16-25(34)31-35)39(36)20-13-22(28)26(23(29)14-20)37-19-7-5-18(27)6-8-19;1-2/h2-10,13-15,35H,11-12,16H2,1H3,(H,31,34);1-2H3.
What are the key properties of 2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfinyl-[2-[isoquinolin-5-ylsulfanyl(methyl)amino]ethyl]amino]-N-hydroxyacetamide;ethane?
2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfinyl-[2-[isoquinolin-5-ylsulfanyl(methyl)amino]ethyl]amino]-N-hydroxyacetamide;ethane has a molecular weight of 623.15 g/mol, XLogP of 6.45, 11 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]sulfinyl-[2-[isoquinolin-5-ylsulfanyl(methyl)amino]ethyl]amino]-N-hydroxyacetamide;ethane is sourced from PubChem (CID 144574305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).