N-[2,6-dimethyl-3-[[4-[2-(2,2,2-trifluoroacetyl)hydrazinyl]phenyl]sulfamoyl]phenyl]-2-[2-[2-[2-(2-octoxyethoxy)ethoxy]ethoxy]ethylsulfanyl]acetamide

C34H51F3N4O8S2 — CID 20718366

IUPACN-[2,6-dimethyl-3-[[4-[2-(2,2,2-trifluoroacetyl)hydrazinyl]phenyl]sulfamoyl]phenyl]-2-[2-[2-[2-(2-octoxyethoxy)ethoxy]ethoxy]ethylsulfanyl]acetamide
SMILESCCCCCCCCOCCOCCOCCOCCSCC(=O)Nc1c(C)ccc(S(=O)(=O)Nc2ccc(NNC(=O)C(F)(F)F)cc2)c1C
InChIInChI=1S/C34H51F3N4O8S2/c1-4-5-6-7-8-9-16-46-17-18-47-19-20-48-21-22-49-23-24-50-25-31(42)38-32-26(2)10-15-30(27(32)3)51(44,45)41-29-13-11-28(12-14-29)39-40-33(43)34(35,36)37/h10-15,39,41H,4-9,16-25H2,1-3H3,(H,38,42)(H,40,43)
InChIKeyUSOWGTRHUBINCB-UHFFFAOYSA-N
MW764.93 g/mol
LogP6.21
Rot. Bonds27

About N-[2,6-dimethyl-3-[[4-[2-(2,2,2-trifluoroacetyl)hydrazinyl]phenyl]sulfamoyl]phenyl]-2-[2-[2-[2-(2-octoxyethoxy)ethoxy]ethoxy]ethylsulfanyl]acetamide

N-[2,6-dimethyl-3-[[4-[2-(2,2,2-trifluoroacetyl)hydrazinyl]phenyl]sulfamoyl]phenyl]-2-[2-[2-[2-(2-octoxyethoxy)ethoxy]ethoxy]ethylsulfanyl]acetamide (PubChem CID 20718366) has the molecular formula C34H51F3N4O8S2 and a molecular weight of 764.93 g/mol. Its IUPAC name is N-[2,6-dimethyl-3-[[4-[2-(2,2,2-trifluoroacetyl)hydrazinyl]phenyl]sulfamoyl]phenyl]-2-[2-[2-[2-(2-octoxyethoxy)ethoxy]ethoxy]ethylsulfanyl]acetamide.

Molecular Properties

Compound NameN-[2,6-dimethyl-3-[[4-[2-(2,2,2-trifluoroacetyl)hydrazinyl]phenyl]sulfamoyl]phenyl]-2-[2-[2-[2-(2-octoxyethoxy)ethoxy]ethoxy]ethylsulfanyl]acetamide
PubChem CID20718366
Molecular FormulaC34H51F3N4O8S2
Molecular Weight764.93 g/mol
Exact Mass764.31
IUPAC NameN-[2,6-dimethyl-3-[[4-[2-(2,2,2-trifluoroacetyl)hydrazinyl]phenyl]sulfamoyl]phenyl]-2-[2-[2-[2-(2-octoxyethoxy)ethoxy]ethoxy]ethylsulfanyl]acetamide
SMILESCCCCCCCCOCCOCCOCCOCCSCC(=O)Nc1c(C)ccc(S(=O)(=O)Nc2ccc(NNC(=O)C(F)(F)F)cc2)c1C
InChIInChI=1S/C34H51F3N4O8S2/c1-4-5-6-7-8-9-16-46-17-18-47-19-20-48-21-22-49-23-24-50-25-31(42)38-32-26(2)10-15-30(27(32)3)51(44,45)41-29-13-11-28(12-14-29)39-40-33(43)34(35,36)37/h10-15,39,41H,4-9,16-25H2,1-3H3,(H,38,42)(H,40,43)
InChIKeyUSOWGTRHUBINCB-UHFFFAOYSA-N
XLogP6.21
TPSA153.32 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds27
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.93
LogP ≤ 56.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 N-[2,6-dimethyl-3-[[4-[2-(2,2,2-trifluoroacetyl)hydrazinyl]phenyl]sulfamoyl]phenyl]-2-[2-[2-[2-(2-octoxyethoxy)ethoxy]ethoxy]ethylsulfanyl]acetamide?
The IUPAC name of N-[2,6-dimethyl-3-[[4-[2-(2,2,2-trifluoroacetyl)hydrazinyl]phenyl]sulfamoyl]phenyl]-2-[2-[2-[2-(2-octoxyethoxy)ethoxy]ethoxy]ethylsulfanyl]acetamide (CID 20718366) is N-[2,6-dimethyl-3-[[4-[2-(2,2,2-trifluoroacetyl)hydrazinyl]phenyl]sulfamoyl]phenyl]-2-[2-[2-[2-(2-octoxyethoxy)ethoxy]ethoxy]ethylsulfanyl]acetamide.
What is the SMILES notation for N-[2,6-dimethyl-3-[[4-[2-(2,2,2-trifluoroacetyl)hydrazinyl]phenyl]sulfamoyl]phenyl]-2-[2-[2-[2-(2-octoxyethoxy)ethoxy]ethoxy]ethylsulfanyl]acetamide?
The canonical SMILES for N-[2,6-dimethyl-3-[[4-[2-(2,2,2-trifluoroacetyl)hydrazinyl]phenyl]sulfamoyl]phenyl]-2-[2-[2-[2-(2-octoxyethoxy)ethoxy]ethoxy]ethylsulfanyl]acetamide is CCCCCCCCOCCOCCOCCOCCSCC(=O)Nc1c(C)ccc(S(=O)(=O)Nc2ccc(NNC(=O)C(F)(F)F)cc2)c1C.
What is the InChIKey of N-[2,6-dimethyl-3-[[4-[2-(2,2,2-trifluoroacetyl)hydrazinyl]phenyl]sulfamoyl]phenyl]-2-[2-[2-[2-(2-octoxyethoxy)ethoxy]ethoxy]ethylsulfanyl]acetamide?
The InChIKey is USOWGTRHUBINCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H51F3N4O8S2/c1-4-5-6-7-8-9-16-46-17-18-47-19-20-48-21-22-49-23-24-50-25-31(42)38-32-26(2)10-15-30(27(32)3)51(44,45)41-29-13-11-28(12-14-29)39-40-33(43)34(35,36)37/h10-15,39,41H,4-9,16-25H2,1-3H3,(H,38,42)(H,40,43).
What are the key properties of N-[2,6-dimethyl-3-[[4-[2-(2,2,2-trifluoroacetyl)hydrazinyl]phenyl]sulfamoyl]phenyl]-2-[2-[2-[2-(2-octoxyethoxy)ethoxy]ethoxy]ethylsulfanyl]acetamide?
N-[2,6-dimethyl-3-[[4-[2-(2,2,2-trifluoroacetyl)hydrazinyl]phenyl]sulfamoyl]phenyl]-2-[2-[2-[2-(2-octoxyethoxy)ethoxy]ethoxy]ethylsulfanyl]acetamide has a molecular weight of 764.93 g/mol, XLogP of 6.21, 27 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,6-dimethyl-3-[[4-[2-(2,2,2-trifluoroacetyl)hydrazinyl]phenyl]sulfamoyl]phenyl]-2-[2-[2-[2-(2-octoxyethoxy)ethoxy]ethoxy]ethylsulfanyl]acetamide is sourced from PubChem (CID 20718366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).