3-(4-chlorophenyl)-N-[2-[2-[[3-(4-chlorophenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide

C22H24Cl2N4O4S2 — CID 142722672

IUPAC3-(4-chlorophenyl)-N-[2-[2-[[3-(4-chlorophenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide
SMILESO=C(NCCSSCCNC(=O)C(Cc1ccc(Cl)cc1)=NO)C(Cc1ccc(Cl)cc1)=NO
InChIInChI=1S/C22H24Cl2N4O4S2/c23-17-5-1-15(2-6-17)13-19(27-31)21(29)25-9-11-33-34-12-10-26-22(30)20(28-32)14-16-3-7-18(24)8-4-16/h1-8,31-32H,9-14H2,(H,25,29)(H,26,30)
InChIKeyQEWBLBMHSXVYKK-UHFFFAOYSA-N
MW543.50 g/mol
LogP4.05
Rot. Bonds13

About 3-(4-chlorophenyl)-N-[2-[2-[[3-(4-chlorophenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide

3-(4-chlorophenyl)-N-[2-[2-[[3-(4-chlorophenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide (PubChem CID 142722672) has the molecular formula C22H24Cl2N4O4S2 and a molecular weight of 543.50 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-[2-[2-[[3-(4-chlorophenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-N-[2-[2-[[3-(4-chlorophenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide
PubChem CID142722672
Molecular FormulaC22H24Cl2N4O4S2
Molecular Weight543.50 g/mol
Exact Mass542.06
IUPAC Name3-(4-chlorophenyl)-N-[2-[2-[[3-(4-chlorophenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide
SMILESO=C(NCCSSCCNC(=O)C(Cc1ccc(Cl)cc1)=NO)C(Cc1ccc(Cl)cc1)=NO
InChIInChI=1S/C22H24Cl2N4O4S2/c23-17-5-1-15(2-6-17)13-19(27-31)21(29)25-9-11-33-34-12-10-26-22(30)20(28-32)14-16-3-7-18(24)8-4-16/h1-8,31-32H,9-14H2,(H,25,29)(H,26,30)
InChIKeyQEWBLBMHSXVYKK-UHFFFAOYSA-N
XLogP4.05
TPSA123.38 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.50
LogP ≤ 54.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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 3-(4-chlorophenyl)-N-[2-[2-[[3-(4-chlorophenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide?
The IUPAC name of 3-(4-chlorophenyl)-N-[2-[2-[[3-(4-chlorophenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide (CID 142722672) is 3-(4-chlorophenyl)-N-[2-[2-[[3-(4-chlorophenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide.
What is the SMILES notation for 3-(4-chlorophenyl)-N-[2-[2-[[3-(4-chlorophenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide?
The canonical SMILES for 3-(4-chlorophenyl)-N-[2-[2-[[3-(4-chlorophenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide is O=C(NCCSSCCNC(=O)C(Cc1ccc(Cl)cc1)=NO)C(Cc1ccc(Cl)cc1)=NO.
What is the InChIKey of 3-(4-chlorophenyl)-N-[2-[2-[[3-(4-chlorophenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide?
The InChIKey is QEWBLBMHSXVYKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2N4O4S2/c23-17-5-1-15(2-6-17)13-19(27-31)21(29)25-9-11-33-34-12-10-26-22(30)20(28-32)14-16-3-7-18(24)8-4-16/h1-8,31-32H,9-14H2,(H,25,29)(H,26,30).
What are the key properties of 3-(4-chlorophenyl)-N-[2-[2-[[3-(4-chlorophenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide?
3-(4-chlorophenyl)-N-[2-[2-[[3-(4-chlorophenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide has a molecular weight of 543.50 g/mol, XLogP of 4.05, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-N-[2-[2-[[3-(4-chlorophenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide is sourced from PubChem (CID 142722672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).