N-[2-(2,5-dimethoxy-4-propan-2-ylsulfanylphenyl)ethyl]-2,2,3,3,4,4,4-heptafluorobutanamide

C17H20F7NO3S — CID 165362004

IUPACN-[2-(2,5-dimethoxy-4-propan-2-ylsulfanylphenyl)ethyl]-2,2,3,3,4,4,4-heptafluorobutanamide
SMILESCOc1cc(SC(C)C)c(OC)cc1CCNC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H20F7NO3S/c1-9(2)29-13-8-11(27-3)10(7-12(13)28-4)5-6-25-14(26)15(18,19)16(20,21)17(22,23)24/h7-9H,5-6H2,1-4H3,(H,25,26)
InChIKeyMJZJFNYYTVPRAW-UHFFFAOYSA-N
MW451.40 g/mol
LogP4.70
Rot. Bonds9

About N-[2-(2,5-dimethoxy-4-propan-2-ylsulfanylphenyl)ethyl]-2,2,3,3,4,4,4-heptafluorobutanamide

N-[2-(2,5-dimethoxy-4-propan-2-ylsulfanylphenyl)ethyl]-2,2,3,3,4,4,4-heptafluorobutanamide (PubChem CID 165362004) has the molecular formula C17H20F7NO3S and a molecular weight of 451.40 g/mol. Its IUPAC name is N-[2-(2,5-dimethoxy-4-propan-2-ylsulfanylphenyl)ethyl]-2,2,3,3,4,4,4-heptafluorobutanamide.

Molecular Properties

Compound NameN-[2-(2,5-dimethoxy-4-propan-2-ylsulfanylphenyl)ethyl]-2,2,3,3,4,4,4-heptafluorobutanamide
PubChem CID165362004
Molecular FormulaC17H20F7NO3S
Molecular Weight451.40 g/mol
Exact Mass451.11
IUPAC NameN-[2-(2,5-dimethoxy-4-propan-2-ylsulfanylphenyl)ethyl]-2,2,3,3,4,4,4-heptafluorobutanamide
SMILESCOc1cc(SC(C)C)c(OC)cc1CCNC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H20F7NO3S/c1-9(2)29-13-8-11(27-3)10(7-12(13)28-4)5-6-25-14(26)15(18,19)16(20,21)17(22,23)24/h7-9H,5-6H2,1-4H3,(H,25,26)
InChIKeyMJZJFNYYTVPRAW-UHFFFAOYSA-N
XLogP4.70
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.40
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]-2,2,2-trifluoroacetamide
CID 14566888
N-[2-(2,5-dimethoxy-4-methylsulfanylphenyl)ethyl]acetamide
CID 86043168
2,2,3,3,3-pentafluoro-N-[2-(2-methoxyphenyl)ethyl]propanamide
CID 584158
[5-ethyl-4-methoxy-2-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl] 2,2,2-trifluoroacetate
CID 91740311
N-[3-(4-bromo-2,5-dimethoxyphenyl)propyl]-2,2,2-trifluoroacetamide
CID 14566891
N-[2-(4-buta-1,3-dienyl-2,5-dimethoxyphenyl)ethyl]-2,2,2-trifluoroacetamide
CID 171600045
methyl N-[2-[2-[[4,5-dimethoxy-2-[2-(methoxycarbonylamino)ethyl]phenyl]disulfanyl]-4,5-dimethoxyphenyl]ethyl]carbamate
CID 101093576
1-methyl-3-[2-(2,4,5-trimethoxyphenyl)ethyl]urea
CID 115169404
3-acetamido-N-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]-3-methylbutanamide
CID 168944808
N-[2-(2,5-dimethoxy-4-methylphenyl)ethyl]-2-hydroxyacetamide
CID 115140079
2-(2-methoxy-4,5-dimethylphenyl)ethylcarbamic acid
CID 115171106
2,2,3,3-tetrafluoro-N,N'-bis[2-(4-methoxyphenyl)ethyl]butanediamide
CID 2933838

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,5-dimethoxy-4-propan-2-ylsulfanylphenyl)ethyl]-2,2,3,3,4,4,4-heptafluorobutanamide?
The IUPAC name of N-[2-(2,5-dimethoxy-4-propan-2-ylsulfanylphenyl)ethyl]-2,2,3,3,4,4,4-heptafluorobutanamide (CID 165362004) is N-[2-(2,5-dimethoxy-4-propan-2-ylsulfanylphenyl)ethyl]-2,2,3,3,4,4,4-heptafluorobutanamide.
What is the SMILES notation for N-[2-(2,5-dimethoxy-4-propan-2-ylsulfanylphenyl)ethyl]-2,2,3,3,4,4,4-heptafluorobutanamide?
The canonical SMILES for N-[2-(2,5-dimethoxy-4-propan-2-ylsulfanylphenyl)ethyl]-2,2,3,3,4,4,4-heptafluorobutanamide is COc1cc(SC(C)C)c(OC)cc1CCNC(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of N-[2-(2,5-dimethoxy-4-propan-2-ylsulfanylphenyl)ethyl]-2,2,3,3,4,4,4-heptafluorobutanamide?
The InChIKey is MJZJFNYYTVPRAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F7NO3S/c1-9(2)29-13-8-11(27-3)10(7-12(13)28-4)5-6-25-14(26)15(18,19)16(20,21)17(22,23)24/h7-9H,5-6H2,1-4H3,(H,25,26).
What are the key properties of N-[2-(2,5-dimethoxy-4-propan-2-ylsulfanylphenyl)ethyl]-2,2,3,3,4,4,4-heptafluorobutanamide?
N-[2-(2,5-dimethoxy-4-propan-2-ylsulfanylphenyl)ethyl]-2,2,3,3,4,4,4-heptafluorobutanamide has a molecular weight of 451.40 g/mol, XLogP of 4.70, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,5-dimethoxy-4-propan-2-ylsulfanylphenyl)ethyl]-2,2,3,3,4,4,4-heptafluorobutanamide is sourced from PubChem (CID 165362004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).