N-[2-[3-(2-chloro-4-dodecylsulfonylphenyl)imino-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-4-yl]sulfanylphenyl]-2-(3-pentadecylphenoxy)acetamide

C56H74Cl4N4O5S2 — CID 135957960

IUPACN-[2-[3-(2-chloro-4-dodecylsulfonylphenyl)imino-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-4-yl]sulfanylphenyl]-2-(3-pentadecylphenoxy)acetamide
SMILESCCCCCCCCCCCCCCCc1cccc(OCC(=O)Nc2ccccc2SC2C(=O)N(c3c(Cl)cc(Cl)cc3Cl)N/C2=N\c2ccc(S(=O)(=O)CCCCCCCCCCCC)cc2Cl)c1
InChIInChI=1S/C56H74Cl4N4O5S2/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-29-42-30-28-31-44(37-42)69-41-52(65)61-50-32-25-26-33-51(50)70-54-55(63-64(56(54)66)53-47(59)38-43(57)39-48(53)60)62-49-35-34-45(40-46(49)58)71(67,68)36-27-23-21-19-14-12-10-8-6-4-2/h25-26,28,30-35,37-40,54H,3-24,27,29,36,41H2,1-2H3,(H,61,65)(H,62,63)
InChIKeyAJIWONOJKCEMQC-UHFFFAOYSA-N
MW1089.18 g/mol
LogP17.39
Rot. Bonds34

About N-[2-[3-(2-chloro-4-dodecylsulfonylphenyl)imino-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-4-yl]sulfanylphenyl]-2-(3-pentadecylphenoxy)acetamide

N-[2-[3-(2-chloro-4-dodecylsulfonylphenyl)imino-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-4-yl]sulfanylphenyl]-2-(3-pentadecylphenoxy)acetamide (PubChem CID 135957960) has the molecular formula C56H74Cl4N4O5S2 and a molecular weight of 1089.18 g/mol. Its IUPAC name is N-[2-[3-(2-chloro-4-dodecylsulfonylphenyl)imino-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-4-yl]sulfanylphenyl]-2-(3-pentadecylphenoxy)acetamide.

Molecular Properties

Compound NameN-[2-[3-(2-chloro-4-dodecylsulfonylphenyl)imino-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-4-yl]sulfanylphenyl]-2-(3-pentadecylphenoxy)acetamide
PubChem CID135957960
Molecular FormulaC56H74Cl4N4O5S2
Molecular Weight1089.18 g/mol
Exact Mass1086.39
IUPAC NameN-[2-[3-(2-chloro-4-dodecylsulfonylphenyl)imino-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-4-yl]sulfanylphenyl]-2-(3-pentadecylphenoxy)acetamide
SMILESCCCCCCCCCCCCCCCc1cccc(OCC(=O)Nc2ccccc2SC2C(=O)N(c3c(Cl)cc(Cl)cc3Cl)N/C2=N\c2ccc(S(=O)(=O)CCCCCCCCCCCC)cc2Cl)c1
InChIInChI=1S/C56H74Cl4N4O5S2/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-29-42-30-28-31-44(37-42)69-41-52(65)61-50-32-25-26-33-51(50)70-54-55(63-64(56(54)66)53-47(59)38-43(57)39-48(53)60)62-49-35-34-45(40-46(49)58)71(67,68)36-27-23-21-19-14-12-10-8-6-4-2/h25-26,28,30-35,37-40,54H,3-24,27,29,36,41H2,1-2H3,(H,61,65)(H,62,63)
InChIKeyAJIWONOJKCEMQC-UHFFFAOYSA-N
XLogP17.39
TPSA117.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds34
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001089.18
LogP ≤ 517.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-(3,5-dichloro-2-hydroxy-4-methylphenyl)-2-(3-tetradecylphenoxy)acetamide
CID 101298629
2,5-dichloro-N-[4-chloro-3-[[4-[2-[methyl-(4-methylphenyl)sulfonylamino]phenyl]sulfanyl-5-oxo-1-(2,3,4,5,6-pentachlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]benzamide
CID 136646720
N-(2,3-dichlorophenyl)-2-(3-hexoxyphenoxy)acetamide
CID 4733346
2-[3-[2-[(4-chlorophenyl)sulfonyl-octylamino]ethyl]phenoxy]acetic acid
CID 67938057
2-(2,4-dimethylphenoxy)-N-[3-[[4-[(4-ethoxyphenyl)diazenyl]-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]acetamide
CID 135665971
N-(3,5-dichloro-2-hydroxy-4-methylphenyl)-3-(3-pentylphenoxy)propanamide
CID 101298635
2-(3-aminophenoxy)-N-(2-methylsulfanylphenyl)acetamide
CID 61034938
N-(2-methylsulfanylphenyl)-2-(4-piperidin-1-ylsulfonylphenoxy)acetamide
CID 2236404
ethyl 2-(3-benzyl-5-hydroxy-2-oxoimidazol-1-yl)-3-(2-chloro-4-dodecylsulfonylanilino)-3-oxopropanoate
CID 54141198
2-(3-chlorophenoxy)-N-hexylacetamide
CID 19168602
2-[4-[benzenesulfonyl(methyl)amino]phenoxy]-N-(2-methylsulfanylphenyl)acetamide
CID 92649114
2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-N-(2-chloro-4-dodecylsulfonylphenyl)-3-oxo-3-(2-oxochromen-3-yl)propanamide
CID 20820859

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(2-chloro-4-dodecylsulfonylphenyl)imino-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-4-yl]sulfanylphenyl]-2-(3-pentadecylphenoxy)acetamide?
The IUPAC name of N-[2-[3-(2-chloro-4-dodecylsulfonylphenyl)imino-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-4-yl]sulfanylphenyl]-2-(3-pentadecylphenoxy)acetamide (CID 135957960) is N-[2-[3-(2-chloro-4-dodecylsulfonylphenyl)imino-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-4-yl]sulfanylphenyl]-2-(3-pentadecylphenoxy)acetamide.
What is the SMILES notation for N-[2-[3-(2-chloro-4-dodecylsulfonylphenyl)imino-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-4-yl]sulfanylphenyl]-2-(3-pentadecylphenoxy)acetamide?
The canonical SMILES for N-[2-[3-(2-chloro-4-dodecylsulfonylphenyl)imino-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-4-yl]sulfanylphenyl]-2-(3-pentadecylphenoxy)acetamide is CCCCCCCCCCCCCCCc1cccc(OCC(=O)Nc2ccccc2SC2C(=O)N(c3c(Cl)cc(Cl)cc3Cl)N/C2=N\c2ccc(S(=O)(=O)CCCCCCCCCCCC)cc2Cl)c1.
What is the InChIKey of N-[2-[3-(2-chloro-4-dodecylsulfonylphenyl)imino-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-4-yl]sulfanylphenyl]-2-(3-pentadecylphenoxy)acetamide?
The InChIKey is AJIWONOJKCEMQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H74Cl4N4O5S2/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-29-42-30-28-31-44(37-42)69-41-52(65)61-50-32-25-26-33-51(50)70-54-55(63-64(56(54)66)53-47(59)38-43(57)39-48(53)60)62-49-35-34-45(40-46(49)58)71(67,68)36-27-23-21-19-14-12-10-8-6-4-2/h25-26,28,30-35,37-40,54H,3-24,27,29,36,41H2,1-2H3,(H,61,65)(H,62,63).
What are the key properties of N-[2-[3-(2-chloro-4-dodecylsulfonylphenyl)imino-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-4-yl]sulfanylphenyl]-2-(3-pentadecylphenoxy)acetamide?
N-[2-[3-(2-chloro-4-dodecylsulfonylphenyl)imino-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-4-yl]sulfanylphenyl]-2-(3-pentadecylphenoxy)acetamide has a molecular weight of 1089.18 g/mol, XLogP of 17.39, 34 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(2-chloro-4-dodecylsulfonylphenyl)imino-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-4-yl]sulfanylphenyl]-2-(3-pentadecylphenoxy)acetamide is sourced from PubChem (CID 135957960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).