N-(1,3-benzodioxol-5-ylmethyl)-2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-ethylbenzamide

C26H32N2O4S — CID 55372042

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-ethylbenzamide
SMILESCCN(Cc1ccc2c(c1)OCO2)C(=O)c1ccccc1SCC(=O)N(C)C1CCCCC1
InChIInChI=1S/C26H32N2O4S/c1-3-28(16-19-13-14-22-23(15-19)32-18-31-22)26(30)21-11-7-8-12-24(21)33-17-25(29)27(2)20-9-5-4-6-10-20/h7-8,11-15,20H,3-6,9-10,16-18H2,1-2H3
InChIKeyYPYJLXXYIYRFOE-UHFFFAOYSA-N
MW468.62 g/mol
LogP4.96
Rot. Bonds8

About N-(1,3-benzodioxol-5-ylmethyl)-2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-ethylbenzamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-ethylbenzamide (PubChem CID 55372042) has the molecular formula C26H32N2O4S and a molecular weight of 468.62 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-ethylbenzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-ethylbenzamide
PubChem CID55372042
Molecular FormulaC26H32N2O4S
Molecular Weight468.62 g/mol
Exact Mass468.21
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-ethylbenzamide
SMILESCCN(Cc1ccc2c(c1)OCO2)C(=O)c1ccccc1SCC(=O)N(C)C1CCCCC1
InChIInChI=1S/C26H32N2O4S/c1-3-28(16-19-13-14-22-23(15-19)32-18-31-22)26(30)21-11-7-8-12-24(21)33-17-25(29)27(2)20-9-5-4-6-10-20/h7-8,11-15,20H,3-6,9-10,16-18H2,1-2H3
InChIKeyYPYJLXXYIYRFOE-UHFFFAOYSA-N
XLogP4.96
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.62
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-cyanophenyl)methyl]-2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-methylbenzamide
CID 55593957
N-(1,3-benzodioxol-5-ylmethyl)-N-ethylbenzamide
CID 60655508
N-(1,3-benzodioxol-5-ylmethyl)-2-cyclopentyl-N-ethylacetamide
CID 78801312
2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-(1-methylpyrazol-3-yl)benzamide
CID 51237876
N-butan-2-yl-2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylbenzamide
CID 55334635
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-morpholin-4-ylsulfonylbenzamide
CID 55622631
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-pyrimidin-2-ylsulfanylacetamide
CID 9202279
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-oxo-1H-pyridine-3-carboxamide
CID 47013458
3-[[2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylbenzoyl]amino]propanoic acid
CID 119177043
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-(thiophene-2-carbonyl)benzamide
CID 51190159
N-(1,3-benzodioxol-5-ylmethyl)-2-ethoxy-N-ethylpyridine-3-carboxamide
CID 17447267
N-(1,3-benzodioxol-5-ylmethyl)-2-(2,5-dichlorophenyl)sulfanyl-N-ethylacetamide
CID 8842844

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-ethylbenzamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-ethylbenzamide (CID 55372042) is N-(1,3-benzodioxol-5-ylmethyl)-2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-ethylbenzamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-ethylbenzamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-ethylbenzamide is CCN(Cc1ccc2c(c1)OCO2)C(=O)c1ccccc1SCC(=O)N(C)C1CCCCC1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-ethylbenzamide?
The InChIKey is YPYJLXXYIYRFOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O4S/c1-3-28(16-19-13-14-22-23(15-19)32-18-31-22)26(30)21-11-7-8-12-24(21)33-17-25(29)27(2)20-9-5-4-6-10-20/h7-8,11-15,20H,3-6,9-10,16-18H2,1-2H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-ethylbenzamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-ethylbenzamide has a molecular weight of 468.62 g/mol, XLogP of 4.96, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-ethylbenzamide is sourced from PubChem (CID 55372042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).