N-[2-(ethylamino)ethyl]-N'-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)acetohydrazide

C14H14F17N3O3S — CID 87827389

IUPACN-[2-(ethylamino)ethyl]-N'-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)acetohydrazide
SMILESCCNCCN(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(C)=O
InChIInChI=1S/C14H14F17N3O3S/c1-3-32-4-5-34(6(2)35)33-38(36,37)14(30,31)12(25,26)10(21,22)8(17,18)7(15,16)9(19,20)11(23,24)13(27,28)29/h32-33H,3-5H2,1-2H3
InChIKeyCOJCRIYZASHTLO-UHFFFAOYSA-N
MW627.32 g/mol
LogP4.25
Rot. Bonds13

About N-[2-(ethylamino)ethyl]-N'-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)acetohydrazide

N-[2-(ethylamino)ethyl]-N'-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)acetohydrazide (PubChem CID 87827389) has the molecular formula C14H14F17N3O3S and a molecular weight of 627.32 g/mol. Its IUPAC name is N-[2-(ethylamino)ethyl]-N'-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)acetohydrazide.

Molecular Properties

Compound NameN-[2-(ethylamino)ethyl]-N'-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)acetohydrazide
PubChem CID87827389
Molecular FormulaC14H14F17N3O3S
Molecular Weight627.32 g/mol
Exact Mass627.05
IUPAC NameN-[2-(ethylamino)ethyl]-N'-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)acetohydrazide
SMILESCCNCCN(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(C)=O
InChIInChI=1S/C14H14F17N3O3S/c1-3-32-4-5-34(6(2)35)33-38(36,37)14(30,31)12(25,26)10(21,22)8(17,18)7(15,16)9(19,20)11(23,24)13(27,28)29/h32-33H,3-5H2,1-2H3
InChIKeyCOJCRIYZASHTLO-UHFFFAOYSA-N
XLogP4.25
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.32
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze N-[2-(ethylamino)ethyl]-N'-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)acetohydrazide with MolForge

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Related Compounds

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CID 165364439
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluoro-N-(2-hydroxyethyl)decane-1-sulfonamide
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CID 139595852
ethyl 2,2-difluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)acetate
CID 141495128
N-[1-(ethylamino)ethyl]-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide
CID 21251997
carboxymethyl-diethyl-[2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)ethyl]azanium
CID 58963623
N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide;ethyl prop-2-enoate
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2,2-difluoro-2-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl-(1,1,2,2,3,3,3-heptafluoropropylsulfonylamino)amino]acetic acid
CID 139981533

Frequently Asked Questions

What is the IUPAC name of N-[2-(ethylamino)ethyl]-N'-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)acetohydrazide?
The IUPAC name of N-[2-(ethylamino)ethyl]-N'-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)acetohydrazide (CID 87827389) is N-[2-(ethylamino)ethyl]-N'-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)acetohydrazide.
What is the SMILES notation for N-[2-(ethylamino)ethyl]-N'-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)acetohydrazide?
The canonical SMILES for N-[2-(ethylamino)ethyl]-N'-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)acetohydrazide is CCNCCN(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(C)=O.
What is the InChIKey of N-[2-(ethylamino)ethyl]-N'-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)acetohydrazide?
The InChIKey is COJCRIYZASHTLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F17N3O3S/c1-3-32-4-5-34(6(2)35)33-38(36,37)14(30,31)12(25,26)10(21,22)8(17,18)7(15,16)9(19,20)11(23,24)13(27,28)29/h32-33H,3-5H2,1-2H3.
What are the key properties of N-[2-(ethylamino)ethyl]-N'-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)acetohydrazide?
N-[2-(ethylamino)ethyl]-N'-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)acetohydrazide has a molecular weight of 627.32 g/mol, XLogP of 4.25, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(ethylamino)ethyl]-N'-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)acetohydrazide is sourced from PubChem (CID 87827389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).