N-(6-chloro-1,3-benzodioxol-5-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide

C14H9ClF3N3O3S — CID 18158584

IUPACN-(6-chloro-1,3-benzodioxol-5-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
SMILESO=C(CSc1nccc(C(F)(F)F)n1)Nc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C14H9ClF3N3O3S/c15-7-3-9-10(24-6-23-9)4-8(7)20-12(22)5-25-13-19-2-1-11(21-13)14(16,17)18/h1-4H,5-6H2,(H,20,22)
InChIKeyWIYOUYPAFHHNLC-UHFFFAOYSA-N
MW391.76 g/mol
LogP3.61
Rot. Bonds4

About N-(6-chloro-1,3-benzodioxol-5-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide

N-(6-chloro-1,3-benzodioxol-5-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide (PubChem CID 18158584) has the molecular formula C14H9ClF3N3O3S and a molecular weight of 391.76 g/mol. Its IUPAC name is N-(6-chloro-1,3-benzodioxol-5-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(6-chloro-1,3-benzodioxol-5-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
PubChem CID18158584
Molecular FormulaC14H9ClF3N3O3S
Molecular Weight391.76 g/mol
Exact Mass391.00
IUPAC NameN-(6-chloro-1,3-benzodioxol-5-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
SMILESO=C(CSc1nccc(C(F)(F)F)n1)Nc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C14H9ClF3N3O3S/c15-7-3-9-10(24-6-23-9)4-8(7)20-12(22)5-25-13-19-2-1-11(21-13)14(16,17)18/h1-4H,5-6H2,(H,20,22)
InChIKeyWIYOUYPAFHHNLC-UHFFFAOYSA-N
XLogP3.61
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.76
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2H-1,3-benzodioxol-5-yl)-2-(pyrimidin-2-ylsulfanyl)acetamide
CID 4546423
N-(1,3-benzodioxol-5-yl)-2-pyrimidin-2-ylsulfanylpropanamide
CID 16306869
2-[(6-chloro-3H-imidazo[4,5-c]pyridin-2-yl)sulfanyl]-N-[4-(difluoromethoxy)-3-methoxyphenyl]acetamide
CID 137442069
2-[(6-chloro-3H-imidazo[4,5-c]pyridin-2-yl)sulfanyl]-N-[4-methoxy-3-(trifluoromethoxy)phenyl]acetamide
CID 137442120
N-(1,3-benzodioxol-5-yl)-2-[(6-chloro-3H-imidazo[4,5-c]pyridin-2-yl)sulfanyl]acetamide
CID 137442068
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyrimidin-2-ylsulfanylacetamide
CID 4005834
2-[(4-amino-5-fluoropyrimidin-2-yl)sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide
CID 16763565
2-{[4-(4-chlorophenyl)pyrimidin-2-yl]sulfanyl}-N-[4-(difluoromethoxy)-3-methoxyphenyl]acetamide
CID 17023305
N-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-{[4-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}acetamide
CID 17024353
N-[4-(difluoromethoxy)-3-methoxyphenyl]-2-{[4-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}acetamide
CID 17024477
N-(1,3-benzodioxol-5-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 18158483
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 18158518

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-1,3-benzodioxol-5-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N-(6-chloro-1,3-benzodioxol-5-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide (CID 18158584) is N-(6-chloro-1,3-benzodioxol-5-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(6-chloro-1,3-benzodioxol-5-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(6-chloro-1,3-benzodioxol-5-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide is O=C(CSc1nccc(C(F)(F)F)n1)Nc1cc2c(cc1Cl)OCO2.
What is the InChIKey of N-(6-chloro-1,3-benzodioxol-5-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The InChIKey is WIYOUYPAFHHNLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClF3N3O3S/c15-7-3-9-10(24-6-23-9)4-8(7)20-12(22)5-25-13-19-2-1-11(21-13)14(16,17)18/h1-4H,5-6H2,(H,20,22).
What are the key properties of N-(6-chloro-1,3-benzodioxol-5-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
N-(6-chloro-1,3-benzodioxol-5-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide has a molecular weight of 391.76 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-1,3-benzodioxol-5-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 18158584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).