N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(2,5-dichlorophenyl)sulfanylacetamide

C16H12Cl3NO3S — CID 36569963

IUPACN-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(2,5-dichlorophenyl)sulfanylacetamide
SMILESO=C(CSc1cc(Cl)ccc1Cl)Nc1cc2c(cc1Cl)OCCO2
InChIInChI=1S/C16H12Cl3NO3S/c17-9-1-2-10(18)15(5-9)24-8-16(21)20-12-7-14-13(6-11(12)19)22-3-4-23-14/h1-2,5-7H,3-4,8H2,(H,20,21)
InChIKeyIICKTZQRRYUJPP-UHFFFAOYSA-N
MW404.70 g/mol
LogP5.15
Rot. Bonds4

About N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(2,5-dichlorophenyl)sulfanylacetamide

N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(2,5-dichlorophenyl)sulfanylacetamide (PubChem CID 36569963) has the molecular formula C16H12Cl3NO3S and a molecular weight of 404.70 g/mol. Its IUPAC name is N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(2,5-dichlorophenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(2,5-dichlorophenyl)sulfanylacetamide
PubChem CID36569963
Molecular FormulaC16H12Cl3NO3S
Molecular Weight404.70 g/mol
Exact Mass402.96
IUPAC NameN-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(2,5-dichlorophenyl)sulfanylacetamide
SMILESO=C(CSc1cc(Cl)ccc1Cl)Nc1cc2c(cc1Cl)OCCO2
InChIInChI=1S/C16H12Cl3NO3S/c17-9-1-2-10(18)15(5-9)24-8-16(21)20-12-7-14-13(6-11(12)19)22-3-4-23-14/h1-2,5-7H,3-4,8H2,(H,20,21)
InChIKeyIICKTZQRRYUJPP-UHFFFAOYSA-N
XLogP5.15
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.70
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(2,6-dichlorophenyl)sulfanylacetamide
CID 41163844
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 51278824
2-amino-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide;hydrochloride
CID 119275630
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(2,5-dichlorophenyl)sulfanylacetamide
CID 3338455
2-anilino-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide
CID 37229265
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(2,5-dimethylanilino)acetamide
CID 30534293
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(6-chloro-1,3-benzodioxol-5-yl)acetamide
CID 24567653
2-(2,5-dichlorophenyl)sulfanyl-N-(2-propan-2-ylphenyl)acetamide
CID 7870586
2-[2-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]phenyl]sulfanylacetamide
CID 27717418
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3,3-dimethylbutanamide
CID 39820085
N-(1,3-benzodioxol-5-ylmethyl)-2-(2,5-dichlorophenyl)sulfanylacetamide
CID 2085866
2-(2,5-dichlorophenyl)sulfanyl-N-(2,6-difluorophenyl)acetamide
CID 2536490

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(2,5-dichlorophenyl)sulfanylacetamide?
The IUPAC name of N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(2,5-dichlorophenyl)sulfanylacetamide (CID 36569963) is N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(2,5-dichlorophenyl)sulfanylacetamide.
What is the SMILES notation for N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(2,5-dichlorophenyl)sulfanylacetamide?
The canonical SMILES for N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(2,5-dichlorophenyl)sulfanylacetamide is O=C(CSc1cc(Cl)ccc1Cl)Nc1cc2c(cc1Cl)OCCO2.
What is the InChIKey of N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(2,5-dichlorophenyl)sulfanylacetamide?
The InChIKey is IICKTZQRRYUJPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl3NO3S/c17-9-1-2-10(18)15(5-9)24-8-16(21)20-12-7-14-13(6-11(12)19)22-3-4-23-14/h1-2,5-7H,3-4,8H2,(H,20,21).
What are the key properties of N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(2,5-dichlorophenyl)sulfanylacetamide?
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(2,5-dichlorophenyl)sulfanylacetamide has a molecular weight of 404.70 g/mol, XLogP of 5.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(2,5-dichlorophenyl)sulfanylacetamide is sourced from PubChem (CID 36569963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).