N-(3-bromo-4-methylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide

C17H16BrNO3S — CID 7458065

IUPACN-(3-bromo-4-methylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide
SMILESCc1ccc(NC(=O)CSc2ccc3c(c2)OCCO3)cc1Br
InChIInChI=1S/C17H16BrNO3S/c1-11-2-3-12(8-14(11)18)19-17(20)10-23-13-4-5-15-16(9-13)22-7-6-21-15/h2-5,8-9H,6-7,10H2,1H3,(H,19,20)
InChIKeyPECYSKGCHBHZOG-UHFFFAOYSA-N
MW394.29 g/mol
LogP4.26
Rot. Bonds4

About N-(3-bromo-4-methylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide

N-(3-bromo-4-methylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide (PubChem CID 7458065) has the molecular formula C17H16BrNO3S and a molecular weight of 394.29 g/mol. Its IUPAC name is N-(3-bromo-4-methylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-(3-bromo-4-methylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide
PubChem CID7458065
Molecular FormulaC17H16BrNO3S
Molecular Weight394.29 g/mol
Exact Mass393.00
IUPAC NameN-(3-bromo-4-methylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide
SMILESCc1ccc(NC(=O)CSc2ccc3c(c2)OCCO3)cc1Br
InChIInChI=1S/C17H16BrNO3S/c1-11-2-3-12(8-14(11)18)19-17(20)10-23-13-4-5-15-16(9-13)22-7-6-21-15/h2-5,8-9H,6-7,10H2,1H3,(H,19,20)
InChIKeyPECYSKGCHBHZOG-UHFFFAOYSA-N
XLogP4.26
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.29
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)sulfanylacetamide
CID 892697
2-(4-bromophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 2958672
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(4-fluorophenyl)acetamide
CID 7458007
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(4-methylsulfonylphenyl)acetamide
CID 42126270
N-(3-chloro-4-methoxyphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide
CID 2641043
2-(3,4-difluorophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 7737032
N-(3-acetamidophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide
CID 7652551
N-(4-tert-butylphenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide
CID 7652743
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(4-ethylphenyl)acetamide
CID 7976705
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methylphenyl)sulfanylacetamide
CID 8701867
N-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylphenyl]-4-methylbenzamide
CID 18907120
N-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide
CID 18906832

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-4-methylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide?
The IUPAC name of N-(3-bromo-4-methylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide (CID 7458065) is N-(3-bromo-4-methylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide.
What is the SMILES notation for N-(3-bromo-4-methylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide?
The canonical SMILES for N-(3-bromo-4-methylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide is Cc1ccc(NC(=O)CSc2ccc3c(c2)OCCO3)cc1Br.
What is the InChIKey of N-(3-bromo-4-methylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide?
The InChIKey is PECYSKGCHBHZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO3S/c1-11-2-3-12(8-14(11)18)19-17(20)10-23-13-4-5-15-16(9-13)22-7-6-21-15/h2-5,8-9H,6-7,10H2,1H3,(H,19,20).
What are the key properties of N-(3-bromo-4-methylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide?
N-(3-bromo-4-methylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide has a molecular weight of 394.29 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-4-methylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide is sourced from PubChem (CID 7458065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).