N-[(1S)-1-(3-chlorophenyl)ethyl]-2-(2,3,4,5,6-pentafluorophenyl)sulfanylacetamide

C16H11ClF5NOS — CID 7467431

IUPACN-[(1S)-1-(3-chlorophenyl)ethyl]-2-(2,3,4,5,6-pentafluorophenyl)sulfanylacetamide
SMILESC[C@H](NC(=O)CSc1c(F)c(F)c(F)c(F)c1F)c1cccc(Cl)c1
InChIInChI=1S/C16H11ClF5NOS/c1-7(8-3-2-4-9(17)5-8)23-10(24)6-25-16-14(21)12(19)11(18)13(20)15(16)22/h2-5,7H,6H2,1H3,(H,23,24)/t7-/m0/s1
InChIKeyFZULOJRZFAAIBC-ZETCQYMHSA-N
MW395.78 g/mol
LogP5.01
Rot. Bonds5

About N-[(1S)-1-(3-chlorophenyl)ethyl]-2-(2,3,4,5,6-pentafluorophenyl)sulfanylacetamide

N-[(1S)-1-(3-chlorophenyl)ethyl]-2-(2,3,4,5,6-pentafluorophenyl)sulfanylacetamide (PubChem CID 7467431) has the molecular formula C16H11ClF5NOS and a molecular weight of 395.78 g/mol. Its IUPAC name is N-[(1S)-1-(3-chlorophenyl)ethyl]-2-(2,3,4,5,6-pentafluorophenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(1S)-1-(3-chlorophenyl)ethyl]-2-(2,3,4,5,6-pentafluorophenyl)sulfanylacetamide
PubChem CID7467431
Molecular FormulaC16H11ClF5NOS
Molecular Weight395.78 g/mol
Exact Mass395.02
IUPAC NameN-[(1S)-1-(3-chlorophenyl)ethyl]-2-(2,3,4,5,6-pentafluorophenyl)sulfanylacetamide
SMILESC[C@H](NC(=O)CSc1c(F)c(F)c(F)c(F)c1F)c1cccc(Cl)c1
InChIInChI=1S/C16H11ClF5NOS/c1-7(8-3-2-4-9(17)5-8)23-10(24)6-25-16-14(21)12(19)11(18)13(20)15(16)22/h2-5,7H,6H2,1H3,(H,23,24)/t7-/m0/s1
InChIKeyFZULOJRZFAAIBC-ZETCQYMHSA-N
XLogP5.01
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.78
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-[(1R)-1-(3-chlorophenyl)ethyl]-2-(4-fluorophenyl)sulfanylacetamide
CID 7284441
N-[(1S)-1-(3-chlorophenyl)ethyl]-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 7737918
2-chloro-N-[1-(3-chlorophenyl)ethyl]acetamide
CID 3764710
N-[1-(3-chlorophenyl)ethyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide
CID 4875335
2-(3-chlorophenyl)sulfanyl-N-(1-phenylethyl)acetamide
CID 2951148
2-benzylsulfanyl-N-[(1S)-1-(3-chlorophenyl)ethyl]acetamide
CID 7377224
N-[1-(3-chlorophenyl)ethyl]-2-(3-fluorophenyl)acetamide
CID 42905870
N-[(1S)-1-(3-chlorophenyl)ethyl]-2-(2-fluorophenyl)acetamide
CID 8700805
N-[1-(3-chlorophenyl)ethyl]-2-(propan-2-ylamino)acetamide
CID 60640928
N-[1-(3-chlorophenyl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 18082072
N-[(1S)-1-(3-chlorophenyl)ethyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide
CID 40529502
1-[(1R)-1-(3-chlorophenyl)ethyl]-3-(2,3,4,5,6-pentafluorophenyl)urea
CID 51944325

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-chlorophenyl)ethyl]-2-(2,3,4,5,6-pentafluorophenyl)sulfanylacetamide?
The IUPAC name of N-[(1S)-1-(3-chlorophenyl)ethyl]-2-(2,3,4,5,6-pentafluorophenyl)sulfanylacetamide (CID 7467431) is N-[(1S)-1-(3-chlorophenyl)ethyl]-2-(2,3,4,5,6-pentafluorophenyl)sulfanylacetamide.
What is the SMILES notation for N-[(1S)-1-(3-chlorophenyl)ethyl]-2-(2,3,4,5,6-pentafluorophenyl)sulfanylacetamide?
The canonical SMILES for N-[(1S)-1-(3-chlorophenyl)ethyl]-2-(2,3,4,5,6-pentafluorophenyl)sulfanylacetamide is C[C@H](NC(=O)CSc1c(F)c(F)c(F)c(F)c1F)c1cccc(Cl)c1.
What is the InChIKey of N-[(1S)-1-(3-chlorophenyl)ethyl]-2-(2,3,4,5,6-pentafluorophenyl)sulfanylacetamide?
The InChIKey is FZULOJRZFAAIBC-ZETCQYMHSA-N. The full InChI is InChI=1S/C16H11ClF5NOS/c1-7(8-3-2-4-9(17)5-8)23-10(24)6-25-16-14(21)12(19)11(18)13(20)15(16)22/h2-5,7H,6H2,1H3,(H,23,24)/t7-/m0/s1.
What are the key properties of N-[(1S)-1-(3-chlorophenyl)ethyl]-2-(2,3,4,5,6-pentafluorophenyl)sulfanylacetamide?
N-[(1S)-1-(3-chlorophenyl)ethyl]-2-(2,3,4,5,6-pentafluorophenyl)sulfanylacetamide has a molecular weight of 395.78 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3-chlorophenyl)ethyl]-2-(2,3,4,5,6-pentafluorophenyl)sulfanylacetamide is sourced from PubChem (CID 7467431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).