N-(1,3-benzodioxol-5-ylmethyl)-2-(4-bromo-2-methylphenyl)sulfanyl-N-methylacetamide

C18H18BrNO3S — CID 30509851

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-(4-bromo-2-methylphenyl)sulfanyl-N-methylacetamide
SMILESCc1cc(Br)ccc1SCC(=O)N(C)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C18H18BrNO3S/c1-12-7-14(19)4-6-17(12)24-10-18(21)20(2)9-13-3-5-15-16(8-13)23-11-22-15/h3-8H,9-11H2,1-2H3
InChIKeyLVCJBRKWYIFQAR-UHFFFAOYSA-N
MW408.32 g/mol
LogP4.24
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-2-(4-bromo-2-methylphenyl)sulfanyl-N-methylacetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-(4-bromo-2-methylphenyl)sulfanyl-N-methylacetamide (PubChem CID 30509851) has the molecular formula C18H18BrNO3S and a molecular weight of 408.32 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-(4-bromo-2-methylphenyl)sulfanyl-N-methylacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-(4-bromo-2-methylphenyl)sulfanyl-N-methylacetamide
PubChem CID30509851
Molecular FormulaC18H18BrNO3S
Molecular Weight408.32 g/mol
Exact Mass407.02
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-(4-bromo-2-methylphenyl)sulfanyl-N-methylacetamide
SMILESCc1cc(Br)ccc1SCC(=O)N(C)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C18H18BrNO3S/c1-12-7-14(19)4-6-17(12)24-10-18(21)20(2)9-13-3-5-15-16(8-13)23-11-22-15/h3-8H,9-11H2,1-2H3
InChIKeyLVCJBRKWYIFQAR-UHFFFAOYSA-N
XLogP4.24
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.32
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-(4-fluorophenyl)sulfanyl-N-methylacetamide
CID 30510206
N-[(4-bromophenyl)methyl]-N-methyl-2-(2-methylphenyl)sulfanylacetamide
CID 112790122
2-(2,4-difluorophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylacetamide
CID 8771115
4-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]-methylamino]butanoic acid
CID 43092339
N-(1,3-benzodioxol-5-ylmethyl)-2-methoxy-N-methylacetamide
CID 60656747
N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-methylacetamide
CID 42023930
N-(1,3-benzodioxol-5-ylmethyl)-2-(ethylamino)-N-methylacetamide
CID 60685568
N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 51190278
4-amino-N-(1,3-benzodioxol-5-ylmethyl)-N-methylpentanamide;hydrochloride
CID 120559274
N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-N-methylfuran-2-carboxamide
CID 32754750
N-(1,3-benzodioxol-5-ylmethyl)-2,2,2-trifluoro-N-methylacetamide
CID 62492139
N-(1,3-benzodioxol-5-ylmethyl)-2-(5,6-dimethyl-1-benzofuran-3-yl)-N-methylacetamide
CID 38041694

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(4-bromo-2-methylphenyl)sulfanyl-N-methylacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(4-bromo-2-methylphenyl)sulfanyl-N-methylacetamide (CID 30509851) is N-(1,3-benzodioxol-5-ylmethyl)-2-(4-bromo-2-methylphenyl)sulfanyl-N-methylacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-(4-bromo-2-methylphenyl)sulfanyl-N-methylacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-(4-bromo-2-methylphenyl)sulfanyl-N-methylacetamide is Cc1cc(Br)ccc1SCC(=O)N(C)Cc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-(4-bromo-2-methylphenyl)sulfanyl-N-methylacetamide?
The InChIKey is LVCJBRKWYIFQAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO3S/c1-12-7-14(19)4-6-17(12)24-10-18(21)20(2)9-13-3-5-15-16(8-13)23-11-22-15/h3-8H,9-11H2,1-2H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-(4-bromo-2-methylphenyl)sulfanyl-N-methylacetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-bromo-2-methylphenyl)sulfanyl-N-methylacetamide has a molecular weight of 408.32 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-(4-bromo-2-methylphenyl)sulfanyl-N-methylacetamide is sourced from PubChem (CID 30509851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).