[4-[2-(2,2,2-trifluoroacetyl)hydrazinyl]anilino] 2,4-dimethyl-3-[[2-[2-[2-[2-(2-octoxyethoxy)ethoxy]ethoxy]ethylsulfanyl]acetyl]amino]benzenesulfonate

C34H51F3N4O9S2 — CID 54111796

IUPAC[4-[2-(2,2,2-trifluoroacetyl)hydrazinyl]anilino] 2,4-dimethyl-3-[[2-[2-[2-[2-(2-octoxyethoxy)ethoxy]ethoxy]ethylsulfanyl]acetyl]amino]benzenesulfonate
SMILESCCCCCCCCOCCOCCOCCOCCSCC(=O)Nc1c(C)ccc(S(=O)(=O)ONc2ccc(NNC(=O)C(F)(F)F)cc2)c1C
InChIInChI=1S/C34H51F3N4O9S2/c1-4-5-6-7-8-9-16-46-17-18-47-19-20-48-21-22-49-23-24-51-25-31(42)38-32-26(2)10-15-30(27(32)3)52(44,45)50-41-29-13-11-28(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)
InChIKeyHJXKJJIMDMAWIY-UHFFFAOYSA-N
MW780.93 g/mol
LogP6.14
Rot. Bonds28

About [4-[2-(2,2,2-trifluoroacetyl)hydrazinyl]anilino] 2,4-dimethyl-3-[[2-[2-[2-[2-(2-octoxyethoxy)ethoxy]ethoxy]ethylsulfanyl]acetyl]amino]benzenesulfonate

[4-[2-(2,2,2-trifluoroacetyl)hydrazinyl]anilino] 2,4-dimethyl-3-[[2-[2-[2-[2-(2-octoxyethoxy)ethoxy]ethoxy]ethylsulfanyl]acetyl]amino]benzenesulfonate (PubChem CID 54111796) has the molecular formula C34H51F3N4O9S2 and a molecular weight of 780.93 g/mol. Its IUPAC name is [4-[2-(2,2,2-trifluoroacetyl)hydrazinyl]anilino] 2,4-dimethyl-3-[[2-[2-[2-[2-(2-octoxyethoxy)ethoxy]ethoxy]ethylsulfanyl]acetyl]amino]benzenesulfonate.

Molecular Properties

Compound Name[4-[2-(2,2,2-trifluoroacetyl)hydrazinyl]anilino] 2,4-dimethyl-3-[[2-[2-[2-[2-(2-octoxyethoxy)ethoxy]ethoxy]ethylsulfanyl]acetyl]amino]benzenesulfonate
PubChem CID54111796
Molecular FormulaC34H51F3N4O9S2
Molecular Weight780.93 g/mol
Exact Mass780.30
IUPAC Name[4-[2-(2,2,2-trifluoroacetyl)hydrazinyl]anilino] 2,4-dimethyl-3-[[2-[2-[2-[2-(2-octoxyethoxy)ethoxy]ethoxy]ethylsulfanyl]acetyl]amino]benzenesulfonate
SMILESCCCCCCCCOCCOCCOCCOCCSCC(=O)Nc1c(C)ccc(S(=O)(=O)ONc2ccc(NNC(=O)C(F)(F)F)cc2)c1C
InChIInChI=1S/C34H51F3N4O9S2/c1-4-5-6-7-8-9-16-46-17-18-47-19-20-48-21-22-49-23-24-51-25-31(42)38-32-26(2)10-15-30(27(32)3)52(44,45)50-41-29-13-11-28(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)
InChIKeyHJXKJJIMDMAWIY-UHFFFAOYSA-N
XLogP6.14
TPSA162.55 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds28
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500780.93
LogP ≤ 56.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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 [4-[2-(2,2,2-trifluoroacetyl)hydrazinyl]anilino] 2,4-dimethyl-3-[[2-[2-[2-[2-(2-octoxyethoxy)ethoxy]ethoxy]ethylsulfanyl]acetyl]amino]benzenesulfonate?
The IUPAC name of [4-[2-(2,2,2-trifluoroacetyl)hydrazinyl]anilino] 2,4-dimethyl-3-[[2-[2-[2-[2-(2-octoxyethoxy)ethoxy]ethoxy]ethylsulfanyl]acetyl]amino]benzenesulfonate (CID 54111796) is [4-[2-(2,2,2-trifluoroacetyl)hydrazinyl]anilino] 2,4-dimethyl-3-[[2-[2-[2-[2-(2-octoxyethoxy)ethoxy]ethoxy]ethylsulfanyl]acetyl]amino]benzenesulfonate.
What is the SMILES notation for [4-[2-(2,2,2-trifluoroacetyl)hydrazinyl]anilino] 2,4-dimethyl-3-[[2-[2-[2-[2-(2-octoxyethoxy)ethoxy]ethoxy]ethylsulfanyl]acetyl]amino]benzenesulfonate?
The canonical SMILES for [4-[2-(2,2,2-trifluoroacetyl)hydrazinyl]anilino] 2,4-dimethyl-3-[[2-[2-[2-[2-(2-octoxyethoxy)ethoxy]ethoxy]ethylsulfanyl]acetyl]amino]benzenesulfonate is CCCCCCCCOCCOCCOCCOCCSCC(=O)Nc1c(C)ccc(S(=O)(=O)ONc2ccc(NNC(=O)C(F)(F)F)cc2)c1C.
What is the InChIKey of [4-[2-(2,2,2-trifluoroacetyl)hydrazinyl]anilino] 2,4-dimethyl-3-[[2-[2-[2-[2-(2-octoxyethoxy)ethoxy]ethoxy]ethylsulfanyl]acetyl]amino]benzenesulfonate?
The InChIKey is HJXKJJIMDMAWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H51F3N4O9S2/c1-4-5-6-7-8-9-16-46-17-18-47-19-20-48-21-22-49-23-24-51-25-31(42)38-32-26(2)10-15-30(27(32)3)52(44,45)50-41-29-13-11-28(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 [4-[2-(2,2,2-trifluoroacetyl)hydrazinyl]anilino] 2,4-dimethyl-3-[[2-[2-[2-[2-(2-octoxyethoxy)ethoxy]ethoxy]ethylsulfanyl]acetyl]amino]benzenesulfonate?
[4-[2-(2,2,2-trifluoroacetyl)hydrazinyl]anilino] 2,4-dimethyl-3-[[2-[2-[2-[2-(2-octoxyethoxy)ethoxy]ethoxy]ethylsulfanyl]acetyl]amino]benzenesulfonate has a molecular weight of 780.93 g/mol, XLogP of 6.14, 28 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2,2,2-trifluoroacetyl)hydrazinyl]anilino] 2,4-dimethyl-3-[[2-[2-[2-[2-(2-octoxyethoxy)ethoxy]ethoxy]ethylsulfanyl]acetyl]amino]benzenesulfonate is sourced from PubChem (CID 54111796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).