2-[methyl-[3-[[6,7,7,7-tetrafluoro-4,6-bis(trifluoromethyl)heptyl]sulfonylamino]propyl]amino]acetic acid

C15H22F10N2O4S — CID 58918829

IUPAC2-[methyl-[3-[[6,7,7,7-tetrafluoro-4,6-bis(trifluoromethyl)heptyl]sulfonylamino]propyl]amino]acetic acid
SMILESCN(CCCNS(=O)(=O)CCCC(CC(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F)CC(=O)O
InChIInChI=1S/C15H22F10N2O4S/c1-27(9-11(28)29)6-3-5-26-32(30,31)7-2-4-10(13(17,18)19)8-12(16,14(20,21)22)15(23,24)25/h10,26H,2-9H2,1H3,(H,28,29)
InChIKeyKZXPINLSSQYKNW-UHFFFAOYSA-N
MW516.40 g/mol
LogP3.49
Rot. Bonds13

About 2-[methyl-[3-[[6,7,7,7-tetrafluoro-4,6-bis(trifluoromethyl)heptyl]sulfonylamino]propyl]amino]acetic acid

2-[methyl-[3-[[6,7,7,7-tetrafluoro-4,6-bis(trifluoromethyl)heptyl]sulfonylamino]propyl]amino]acetic acid (PubChem CID 58918829) has the molecular formula C15H22F10N2O4S and a molecular weight of 516.40 g/mol. Its IUPAC name is 2-[methyl-[3-[[6,7,7,7-tetrafluoro-4,6-bis(trifluoromethyl)heptyl]sulfonylamino]propyl]amino]acetic acid.

Molecular Properties

Compound Name2-[methyl-[3-[[6,7,7,7-tetrafluoro-4,6-bis(trifluoromethyl)heptyl]sulfonylamino]propyl]amino]acetic acid
PubChem CID58918829
Molecular FormulaC15H22F10N2O4S
Molecular Weight516.40 g/mol
Exact Mass516.11
IUPAC Name2-[methyl-[3-[[6,7,7,7-tetrafluoro-4,6-bis(trifluoromethyl)heptyl]sulfonylamino]propyl]amino]acetic acid
SMILESCN(CCCNS(=O)(=O)CCCC(CC(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F)CC(=O)O
InChIInChI=1S/C15H22F10N2O4S/c1-27(9-11(28)29)6-3-5-26-32(30,31)7-2-4-10(13(17,18)19)8-12(16,14(20,21)22)15(23,24)25/h10,26H,2-9H2,1H3,(H,28,29)
InChIKeyKZXPINLSSQYKNW-UHFFFAOYSA-N
XLogP3.49
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.40
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[methyl-[3-[[6,7,7,7-tetrafluoro-4,6-bis(trifluoromethyl)heptyl]sulfonylamino]propyl]amino]acetic acid with MolForge

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Related Compounds

sodium;2-chloroacetate;N-[3-(dimethylamino)propyl]-6,7,7,7-tetrafluoro-4,6-bis(trifluoromethyl)heptane-1-sulfonamide;3,3-dimethyl-6-[[6,7,7,7-tetrafluoro-4,6-bis(trifluoromethyl)heptyl]sulfonylamino]hexanoate;ethanol;prop-1-ene
CID 157106635
N,N-dimethyl-3-[[8,9,9,9-tetrafluoro-4,6,8-tris(trifluoromethyl)nonyl]sulfonylamino]propan-1-amine oxide;methane;trimethyl-[3-[[8,9,9,9-tetrafluoro-4,6,8-tris(trifluoromethyl)nonyl]sulfonylamino]propyl]azanium;chloride
CID 158612134
2-[dimethyl-[3-[[7,8,8,8-tetrafluoro-7-methyl-5-(trifluoromethyl)octyl]sulfonylamino]propyl]azaniumyl]acetate
CID 58419097
trimethyl-[2-[[8,8,8-trifluoro-5,7,7-tris(trifluoromethyl)octyl]sulfonylamino]ethyl]azanium
CID 59721669
carboxymethyl-dimethyl-[3-[[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentyl]sulfonylamino]propyl]azanium
CID 58901169
2-[[6,7,7,7-tetrafluoro-4-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-6-(trifluoromethyl)heptyl]sulfonylamino]ethyl 2-methylprop-2-enoate
CID 59689371
2-[[6,7,7,7-tetrafluoro-4-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-6-(trifluoromethyl)heptyl]sulfonylamino]ethyl prop-2-enoate
CID 59689346
N-(2-hydroxyethyl)-4-methylpentane-1-sulfonamide
CID 144745139
4,5,5,5-tetrafluoro-N-[3-(hydroxyamino)propyl]-4-(trifluoromethyl)pentane-1-sulfonamide
CID 88943864
4-[2-[methyl(propan-2-yl)amino]ethylsulfamoyl]butanoic acid
CID 55097859
trimethyl-[3-[[5,5,8,8,8-pentafluoro-3,7,7-tris(trifluoromethyl)octyl]sulfonylamino]propyl]azanium chloride
CID 161414341
carboxymethyl-dimethyl-[3-[[9,9,11,11,13,14,14,14-octafluoro-13-methyl-3,5,7-tris(trifluoromethyl)tetradecyl]sulfonylamino]propyl]azanium
CID 58419012

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[3-[[6,7,7,7-tetrafluoro-4,6-bis(trifluoromethyl)heptyl]sulfonylamino]propyl]amino]acetic acid?
The IUPAC name of 2-[methyl-[3-[[6,7,7,7-tetrafluoro-4,6-bis(trifluoromethyl)heptyl]sulfonylamino]propyl]amino]acetic acid (CID 58918829) is 2-[methyl-[3-[[6,7,7,7-tetrafluoro-4,6-bis(trifluoromethyl)heptyl]sulfonylamino]propyl]amino]acetic acid.
What is the SMILES notation for 2-[methyl-[3-[[6,7,7,7-tetrafluoro-4,6-bis(trifluoromethyl)heptyl]sulfonylamino]propyl]amino]acetic acid?
The canonical SMILES for 2-[methyl-[3-[[6,7,7,7-tetrafluoro-4,6-bis(trifluoromethyl)heptyl]sulfonylamino]propyl]amino]acetic acid is CN(CCCNS(=O)(=O)CCCC(CC(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F)CC(=O)O.
What is the InChIKey of 2-[methyl-[3-[[6,7,7,7-tetrafluoro-4,6-bis(trifluoromethyl)heptyl]sulfonylamino]propyl]amino]acetic acid?
The InChIKey is KZXPINLSSQYKNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F10N2O4S/c1-27(9-11(28)29)6-3-5-26-32(30,31)7-2-4-10(13(17,18)19)8-12(16,14(20,21)22)15(23,24)25/h10,26H,2-9H2,1H3,(H,28,29).
What are the key properties of 2-[methyl-[3-[[6,7,7,7-tetrafluoro-4,6-bis(trifluoromethyl)heptyl]sulfonylamino]propyl]amino]acetic acid?
2-[methyl-[3-[[6,7,7,7-tetrafluoro-4,6-bis(trifluoromethyl)heptyl]sulfonylamino]propyl]amino]acetic acid has a molecular weight of 516.40 g/mol, XLogP of 3.49, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[3-[[6,7,7,7-tetrafluoro-4,6-bis(trifluoromethyl)heptyl]sulfonylamino]propyl]amino]acetic acid is sourced from PubChem (CID 58918829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).