2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-N-methyl-N-[(2-methylphenyl)methyl]acetamide

C20H22ClNO3S — CID 8968921

IUPAC2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-N-methyl-N-[(2-methylphenyl)methyl]acetamide
SMILESCc1ccccc1CN(C)C(=O)CSCc1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C20H22ClNO3S/c1-14-5-3-4-6-16(14)11-22(2)19(23)13-26-12-15-9-17(21)20-18(10-15)24-7-8-25-20/h3-6,9-10H,7-8,11-13H2,1-2H3
InChIKeyBLQSOKMYSQCZRQ-UHFFFAOYSA-N
MW391.92 g/mol
LogP4.31
Rot. Bonds6

About 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-N-methyl-N-[(2-methylphenyl)methyl]acetamide

2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-N-methyl-N-[(2-methylphenyl)methyl]acetamide (PubChem CID 8968921) has the molecular formula C20H22ClNO3S and a molecular weight of 391.92 g/mol. Its IUPAC name is 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-N-methyl-N-[(2-methylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-N-methyl-N-[(2-methylphenyl)methyl]acetamide
PubChem CID8968921
Molecular FormulaC20H22ClNO3S
Molecular Weight391.92 g/mol
Exact Mass391.10
IUPAC Name2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-N-methyl-N-[(2-methylphenyl)methyl]acetamide
SMILESCc1ccccc1CN(C)C(=O)CSCc1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C20H22ClNO3S/c1-14-5-3-4-6-16(14)11-22(2)19(23)13-26-12-15-9-17(21)20-18(10-15)24-7-8-25-20/h3-6,9-10H,7-8,11-13H2,1-2H3
InChIKeyBLQSOKMYSQCZRQ-UHFFFAOYSA-N
XLogP4.31
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.92
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-cyanophenyl)methylsulfanyl]-N-methyl-N-[(2-methylphenyl)methyl]acetamide
CID 51168832
2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-N-(2-fluorophenyl)acetamide
CID 8968598
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2-(2-methylphenyl)acetamide
CID 34764151
2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]-N-propan-2-ylacetamide
CID 8970109
2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanylmethyl]-3-methylquinoxaline
CID 112795966
2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 51283353
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethyl-N-(2-methylphenyl)acetamide
CID 43052335
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide
CID 55549821
N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-[(2-methylphenyl)methylsulfanyl]acetamide
CID 112776875
N-benzyl-2-[(2-chlorophenyl)methylsulfanyl]-N-methylacetamide
CID 112768933
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 55445888
2-hydroxy-N-methyl-N-[(2-methylphenyl)methyl]acetamide
CID 16769161

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-N-methyl-N-[(2-methylphenyl)methyl]acetamide?
The IUPAC name of 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-N-methyl-N-[(2-methylphenyl)methyl]acetamide (CID 8968921) is 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-N-methyl-N-[(2-methylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-N-methyl-N-[(2-methylphenyl)methyl]acetamide?
The canonical SMILES for 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-N-methyl-N-[(2-methylphenyl)methyl]acetamide is Cc1ccccc1CN(C)C(=O)CSCc1cc(Cl)c2c(c1)OCCO2.
What is the InChIKey of 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-N-methyl-N-[(2-methylphenyl)methyl]acetamide?
The InChIKey is BLQSOKMYSQCZRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO3S/c1-14-5-3-4-6-16(14)11-22(2)19(23)13-26-12-15-9-17(21)20-18(10-15)24-7-8-25-20/h3-6,9-10H,7-8,11-13H2,1-2H3.
What are the key properties of 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-N-methyl-N-[(2-methylphenyl)methyl]acetamide?
2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-N-methyl-N-[(2-methylphenyl)methyl]acetamide has a molecular weight of 391.92 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-N-methyl-N-[(2-methylphenyl)methyl]acetamide is sourced from PubChem (CID 8968921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).