N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide

C16H12ClF3N2O3S — CID 4965222

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
SMILESO=C(CSc1ncc(C(F)(F)F)cc1Cl)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C16H12ClF3N2O3S/c17-11-4-10(16(18,19)20)6-22-15(11)26-7-14(23)21-5-9-1-2-12-13(3-9)25-8-24-12/h1-4,6H,5,7-8H2,(H,21,23)
InChIKeyNNWZQSGLCWSEFS-UHFFFAOYSA-N
MW404.80 g/mol
LogP3.89
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide (PubChem CID 4965222) has the molecular formula C16H12ClF3N2O3S and a molecular weight of 404.80 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
PubChem CID4965222
Molecular FormulaC16H12ClF3N2O3S
Molecular Weight404.80 g/mol
Exact Mass404.02
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
SMILESO=C(CSc1ncc(C(F)(F)F)cc1Cl)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C16H12ClF3N2O3S/c17-11-4-10(16(18,19)20)6-22-15(11)26-7-14(23)21-5-9-1-2-12-13(3-9)25-8-24-12/h1-4,6H,5,7-8H2,(H,21,23)
InChIKeyNNWZQSGLCWSEFS-UHFFFAOYSA-N
XLogP3.89
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.80
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide
CID 2099243
3-(1,3-benzodioxol-5-yl)-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]propanamide
CID 18279491
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
CID 27214507
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 2484290
N-(1,3-benzodioxol-5-ylmethyl)-2-[2-chloro-5-(trifluoromethyl)anilino]acetamide
CID 108998853
N-(1,3-benzodioxol-5-ylmethyl)-2-(2,5-dichlorophenyl)sulfanylacetamide
CID 2085866
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanamide
CID 46458820
N-(1,3-benzodioxol-5-ylmethyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]acetamide
CID 3163440
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-prop-2-ynylacetamide
CID 3252119
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 26373641
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(ethylcarbamoyl)acetamide
CID 2484296
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2,5-dichlorophenyl)acetamide
CID 2388407

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide (CID 4965222) is N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide is O=C(CSc1ncc(C(F)(F)F)cc1Cl)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide?
The InChIKey is NNWZQSGLCWSEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF3N2O3S/c17-11-4-10(16(18,19)20)6-22-15(11)26-7-14(23)21-5-9-1-2-12-13(3-9)25-8-24-12/h1-4,6H,5,7-8H2,(H,21,23).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide has a molecular weight of 404.80 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide is sourced from PubChem (CID 4965222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).