2-(8-chloronaphthalen-1-yl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide

C21H18ClNO3S — CID 31136930

IUPAC2-(8-chloronaphthalen-1-yl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide
SMILESO=C(CSc1cccc2cccc(Cl)c12)NCc1ccc2c(c1)OCCO2
InChIInChI=1S/C21H18ClNO3S/c22-16-5-1-3-15-4-2-6-19(21(15)16)27-13-20(24)23-12-14-7-8-17-18(11-14)26-10-9-25-17/h1-8,11H,9-10,12-13H2,(H,23,24)
InChIKeyDFDIHLWDCCRITK-UHFFFAOYSA-N
MW399.90 g/mol
LogP4.67
Rot. Bonds5

About 2-(8-chloronaphthalen-1-yl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide

2-(8-chloronaphthalen-1-yl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide (PubChem CID 31136930) has the molecular formula C21H18ClNO3S and a molecular weight of 399.90 g/mol. Its IUPAC name is 2-(8-chloronaphthalen-1-yl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(8-chloronaphthalen-1-yl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide
PubChem CID31136930
Molecular FormulaC21H18ClNO3S
Molecular Weight399.90 g/mol
Exact Mass399.07
IUPAC Name2-(8-chloronaphthalen-1-yl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide
SMILESO=C(CSc1cccc2cccc(Cl)c12)NCc1ccc2c(c1)OCCO2
InChIInChI=1S/C21H18ClNO3S/c22-16-5-1-3-15-4-2-6-19(21(15)16)27-13-20(24)23-12-14-7-8-17-18(11-14)26-10-9-25-17/h1-8,11H,9-10,12-13H2,(H,23,24)
InChIKeyDFDIHLWDCCRITK-UHFFFAOYSA-N
XLogP4.67
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.90
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(8-chloronaphthalen-1-yl)sulfanyl-N-[(2-chlorophenyl)methyl]acetamide
CID 2679594
N-(1,3-benzodioxol-5-ylmethyl)-2-(2,5-dichlorophenyl)sulfanylacetamide
CID 2085866
2-[(4-chlorophenyl)methylsulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide
CID 31322315
3-(2-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)propanamide
CID 36913411
2-(8-chloronaphthalen-1-yl)sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide
CID 51155960
N-(1,3-benzodioxol-5-ylmethyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]acetamide
CID 3163440
3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-oxopropanoic acid
CID 62232279
1-(2-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)urea
CID 51168557
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-(2-methylphenyl)sulfanylacetamide
CID 40722996
4-(2-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazine-1-carboxamide
CID 27537986
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2615530
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 32938134

Frequently Asked Questions

What is the IUPAC name of 2-(8-chloronaphthalen-1-yl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide?
The IUPAC name of 2-(8-chloronaphthalen-1-yl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide (CID 31136930) is 2-(8-chloronaphthalen-1-yl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide.
What is the SMILES notation for 2-(8-chloronaphthalen-1-yl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide?
The canonical SMILES for 2-(8-chloronaphthalen-1-yl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide is O=C(CSc1cccc2cccc(Cl)c12)NCc1ccc2c(c1)OCCO2.
What is the InChIKey of 2-(8-chloronaphthalen-1-yl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide?
The InChIKey is DFDIHLWDCCRITK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClNO3S/c22-16-5-1-3-15-4-2-6-19(21(15)16)27-13-20(24)23-12-14-7-8-17-18(11-14)26-10-9-25-17/h1-8,11H,9-10,12-13H2,(H,23,24).
What are the key properties of 2-(8-chloronaphthalen-1-yl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide?
2-(8-chloronaphthalen-1-yl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide has a molecular weight of 399.90 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-chloronaphthalen-1-yl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide is sourced from PubChem (CID 31136930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).