N-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)-2-phenylbenzamide

C22H19NO3S — CID 86878163

IUPACN-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)-2-phenylbenzamide
SMILESCSc1cc2c(cc1NC(=O)c1ccccc1-c1ccccc1)OCCO2
InChIInChI=1S/C22H19NO3S/c1-27-21-14-20-19(25-11-12-26-20)13-18(21)23-22(24)17-10-6-5-9-16(17)15-7-3-2-4-8-15/h2-10,13-14H,11-12H2,1H3,(H,23,24)
InChIKeyMFQDDXISPWBIOQ-UHFFFAOYSA-N
MW377.47 g/mol
LogP5.10
Rot. Bonds4

About N-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)-2-phenylbenzamide

N-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)-2-phenylbenzamide (PubChem CID 86878163) has the molecular formula C22H19NO3S and a molecular weight of 377.47 g/mol. Its IUPAC name is N-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)-2-phenylbenzamide.

Molecular Properties

Compound NameN-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)-2-phenylbenzamide
PubChem CID86878163
Molecular FormulaC22H19NO3S
Molecular Weight377.47 g/mol
Exact Mass377.11
IUPAC NameN-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)-2-phenylbenzamide
SMILESCSc1cc2c(cc1NC(=O)c1ccccc1-c1ccccc1)OCCO2
InChIInChI=1S/C22H19NO3S/c1-27-21-14-20-19(25-11-12-26-20)13-18(21)23-22(24)17-10-6-5-9-16(17)15-7-3-2-4-8-15/h2-10,13-14H,11-12H2,1H3,(H,23,24)
InChIKeyMFQDDXISPWBIOQ-UHFFFAOYSA-N
XLogP5.10
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.47
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-phenyl-N-(2-phenylphenyl)benzamide
CID 2216278
6-methylsulfanyl-2,3-dihydro-1,4-benzodioxine-7-carboxylic acid
CID 83814911
2-phenyl-N-(2,3,4-trifluorophenyl)benzamide
CID 26357388
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylsulfanylbenzamide
CID 42125647
2-methylsulfanyl-N-(6-propyl-1,3-benzodioxol-5-yl)benzamide
CID 713147
N-(7-acetyl-2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
CID 2834223
N-[7-(2-methylpropanoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]benzamide
CID 1266090
N-methyl-6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-amine
CID 130607978
N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
CID 110778003
2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)benzoic acid
CID 6490722
N-(5-chloro-2-methylphenyl)-2-phenylbenzamide
CID 976295
1-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)-3-prop-2-enylurea
CID 56823064

Frequently Asked Questions

What is the IUPAC name of N-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)-2-phenylbenzamide?
The IUPAC name of N-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)-2-phenylbenzamide (CID 86878163) is N-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)-2-phenylbenzamide.
What is the SMILES notation for N-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)-2-phenylbenzamide?
The canonical SMILES for N-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)-2-phenylbenzamide is CSc1cc2c(cc1NC(=O)c1ccccc1-c1ccccc1)OCCO2.
What is the InChIKey of N-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)-2-phenylbenzamide?
The InChIKey is MFQDDXISPWBIOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO3S/c1-27-21-14-20-19(25-11-12-26-20)13-18(21)23-22(24)17-10-6-5-9-16(17)15-7-3-2-4-8-15/h2-10,13-14H,11-12H2,1H3,(H,23,24).
What are the key properties of N-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)-2-phenylbenzamide?
N-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)-2-phenylbenzamide has a molecular weight of 377.47 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)-2-phenylbenzamide is sourced from PubChem (CID 86878163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).