N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanylbenzamide

C26H26N2O6S — CID 24628261

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanylbenzamide
SMILESCOc1ccc(NC(=O)CSc2ccccc2C(=O)NCc2ccc3c(c2)OCCO3)cc1OC
InChIInChI=1S/C26H26N2O6S/c1-31-20-10-8-18(14-22(20)32-2)28-25(29)16-35-24-6-4-3-5-19(24)26(30)27-15-17-7-9-21-23(13-17)34-12-11-33-21/h3-10,13-14H,11-12,15-16H2,1-2H3,(H,27,30)(H,28,29)
InChIKeyWSSBWDVBZYQYHK-UHFFFAOYSA-N
MW494.57 g/mol
LogP4.14
Rot. Bonds9

About N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanylbenzamide

N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanylbenzamide (PubChem CID 24628261) has the molecular formula C26H26N2O6S and a molecular weight of 494.57 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanylbenzamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanylbenzamide
PubChem CID24628261
Molecular FormulaC26H26N2O6S
Molecular Weight494.57 g/mol
Exact Mass494.15
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanylbenzamide
SMILESCOc1ccc(NC(=O)CSc2ccccc2C(=O)NCc2ccc3c(c2)OCCO3)cc1OC
InChIInChI=1S/C26H26N2O6S/c1-31-20-10-8-18(14-22(20)32-2)28-25(29)16-35-24-6-4-3-5-19(24)26(30)27-15-17-7-9-21-23(13-17)34-12-11-33-21/h3-10,13-14H,11-12,15-16H2,1-2H3,(H,27,30)(H,28,29)
InChIKeyWSSBWDVBZYQYHK-UHFFFAOYSA-N
XLogP4.14
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-butylphenyl)-2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanylbenzamide
CID 24628497
N-(3-chlorophenyl)-2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanylbenzamide
CID 26086320
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 38156799
N-(3-chloro-4-methylphenyl)-2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanylbenzamide
CID 24628688
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methylphenyl)sulfanylacetamide
CID 8701867
N-[(3,4-dimethoxyphenyl)methyl]-2-methylsulfanylbenzamide
CID 92532211
N-[5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide
CID 42448243
2-(2-amino-2-oxoethyl)sulfanyl-N-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]benzamide
CID 55715976
2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-N-(5-methyl-1,3-thiazol-2-yl)benzamide
CID 24628677
N-[(2-methoxyphenyl)methyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide
CID 26776005
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3,4-dimethoxybenzamide
CID 110780516
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzoate
CID 55308465

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanylbenzamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanylbenzamide (CID 24628261) is N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanylbenzamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanylbenzamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanylbenzamide is COc1ccc(NC(=O)CSc2ccccc2C(=O)NCc2ccc3c(c2)OCCO3)cc1OC.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanylbenzamide?
The InChIKey is WSSBWDVBZYQYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O6S/c1-31-20-10-8-18(14-22(20)32-2)28-25(29)16-35-24-6-4-3-5-19(24)26(30)27-15-17-7-9-21-23(13-17)34-12-11-33-21/h3-10,13-14H,11-12,15-16H2,1-2H3,(H,27,30)(H,28,29).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanylbenzamide?
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanylbenzamide has a molecular weight of 494.57 g/mol, XLogP of 4.14, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanylbenzamide is sourced from PubChem (CID 24628261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).