6-[[methyl-[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-prop-2-enoylamino]hexyl 2-methylprop-2-enoate

C21H27F5N2O4S — CID 170124958

IUPAC6-[[methyl-[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-prop-2-enoylamino]hexyl 2-methylprop-2-enoate
SMILESC=CC(=O)N(CCCCCCOC(=O)C(=C)C)C(=O)N(C)c1ccc(S(F)(F)(F)(F)F)cc1
InChIInChI=1S/C21H27F5N2O4S/c1-5-19(29)28(14-8-6-7-9-15-32-20(30)16(2)3)21(31)27(4)17-10-12-18(13-11-17)33(22,23,24,25)26/h5,10-13H,1-2,6-9,14-15H2,3-4H3
InChIKeyDZKXMLLLSGXBDI-UHFFFAOYSA-N
MW498.51 g/mol
LogP6.59
Rot. Bonds11

About 6-[[methyl-[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-prop-2-enoylamino]hexyl 2-methylprop-2-enoate

6-[[methyl-[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-prop-2-enoylamino]hexyl 2-methylprop-2-enoate (PubChem CID 170124958) has the molecular formula C21H27F5N2O4S and a molecular weight of 498.51 g/mol. Its IUPAC name is 6-[[methyl-[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-prop-2-enoylamino]hexyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name6-[[methyl-[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-prop-2-enoylamino]hexyl 2-methylprop-2-enoate
PubChem CID170124958
Molecular FormulaC21H27F5N2O4S
Molecular Weight498.51 g/mol
Exact Mass498.16
IUPAC Name6-[[methyl-[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-prop-2-enoylamino]hexyl 2-methylprop-2-enoate
SMILESC=CC(=O)N(CCCCCCOC(=O)C(=C)C)C(=O)N(C)c1ccc(S(F)(F)(F)(F)F)cc1
InChIInChI=1S/C21H27F5N2O4S/c1-5-19(29)28(14-8-6-7-9-15-32-20(30)16(2)3)21(31)27(4)17-10-12-18(13-11-17)33(22,23,24,25)26/h5,10-13H,1-2,6-9,14-15H2,3-4H3
InChIKeyDZKXMLLLSGXBDI-UHFFFAOYSA-N
XLogP6.59
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.51
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

6-(N-methylanilino)hexyl 2-methylprop-2-enoate
CID 11780765
8-(dimethylamino)octyl 2-methylprop-2-enoate;hydrobromide
CID 141499392
3-[4-(dimethylamino)-N-methylanilino]propyl 2-methylprop-2-enoate
CID 102277470
6-[2,4-dioxo-5-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrimidin-1-yl]hexyl 2-methylprop-2-enoate
CID 170124950
ethene;4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;6-(2-methylprop-2-enoyloxy)hexyl 2-methylprop-2-enoate
CID 88685309
azane;4-(dimethylamino)butyl 2-methylprop-2-enoate;hydrochloride
CID 174828907
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;9-prop-2-enoyloxynonyl prop-2-enoate
CID 160866067
10-(2-methylprop-2-enoyloxy)decyl 2-methylprop-2-enoate;10-prop-2-enoyloxydecyl prop-2-enoate;12-prop-2-enoyloxydodecyl prop-2-enoate;2-prop-2-enoyloxyethyl prop-2-enoate
CID 162183490
6-[N-methyl-4-[(E)-2-(4-nitrophenyl)ethenyl]anilino]hexyl 2-methylprop-2-enoate
CID 19836361
N,N-dimethylprop-2-enamide;2-dodecoxyethyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate
CID 170852426
3-[4-(dimethylamino)phenyl]propyl 2-methylprop-2-enoate
CID 152697543
8-[4-(dimethylamino)pyridin-1-ium-1-yl]octyl 2-methylprop-2-enoate
CID 102146662

Frequently Asked Questions

What is the IUPAC name of 6-[[methyl-[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-prop-2-enoylamino]hexyl 2-methylprop-2-enoate?
The IUPAC name of 6-[[methyl-[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-prop-2-enoylamino]hexyl 2-methylprop-2-enoate (CID 170124958) is 6-[[methyl-[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-prop-2-enoylamino]hexyl 2-methylprop-2-enoate.
What is the SMILES notation for 6-[[methyl-[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-prop-2-enoylamino]hexyl 2-methylprop-2-enoate?
The canonical SMILES for 6-[[methyl-[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-prop-2-enoylamino]hexyl 2-methylprop-2-enoate is C=CC(=O)N(CCCCCCOC(=O)C(=C)C)C(=O)N(C)c1ccc(S(F)(F)(F)(F)F)cc1.
What is the InChIKey of 6-[[methyl-[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-prop-2-enoylamino]hexyl 2-methylprop-2-enoate?
The InChIKey is DZKXMLLLSGXBDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F5N2O4S/c1-5-19(29)28(14-8-6-7-9-15-32-20(30)16(2)3)21(31)27(4)17-10-12-18(13-11-17)33(22,23,24,25)26/h5,10-13H,1-2,6-9,14-15H2,3-4H3.
What are the key properties of 6-[[methyl-[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-prop-2-enoylamino]hexyl 2-methylprop-2-enoate?
6-[[methyl-[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-prop-2-enoylamino]hexyl 2-methylprop-2-enoate has a molecular weight of 498.51 g/mol, XLogP of 6.59, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[methyl-[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-prop-2-enoylamino]hexyl 2-methylprop-2-enoate is sourced from PubChem (CID 170124958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).