N-[1-(3-methoxyphenyl)propan-2-yl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide

C26H28N2O3S — CID 86941756

IUPACN-[1-(3-methoxyphenyl)propan-2-yl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide
SMILESCOc1cccc(CC(C)NC(=O)c2ccccc2SCC(=O)Nc2ccc(C)cc2)c1
InChIInChI=1S/C26H28N2O3S/c1-18-11-13-21(14-12-18)28-25(29)17-32-24-10-5-4-9-23(24)26(30)27-19(2)15-20-7-6-8-22(16-20)31-3/h4-14,16,19H,15,17H2,1-3H3,(H,27,30)(H,28,29)
InChIKeyIJCMVZHVGXBYAK-UHFFFAOYSA-N
MW448.59 g/mol
LogP5.10
Rot. Bonds9

About N-[1-(3-methoxyphenyl)propan-2-yl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide

N-[1-(3-methoxyphenyl)propan-2-yl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide (PubChem CID 86941756) has the molecular formula C26H28N2O3S and a molecular weight of 448.59 g/mol. Its IUPAC name is N-[1-(3-methoxyphenyl)propan-2-yl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide.

Molecular Properties

Compound NameN-[1-(3-methoxyphenyl)propan-2-yl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide
PubChem CID86941756
Molecular FormulaC26H28N2O3S
Molecular Weight448.59 g/mol
Exact Mass448.18
IUPAC NameN-[1-(3-methoxyphenyl)propan-2-yl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide
SMILESCOc1cccc(CC(C)NC(=O)c2ccccc2SCC(=O)Nc2ccc(C)cc2)c1
InChIInChI=1S/C26H28N2O3S/c1-18-11-13-21(14-12-18)28-25(29)17-32-24-10-5-4-9-23(24)26(30)27-19(2)15-20-7-6-8-22(16-20)31-3/h4-14,16,19H,15,17H2,1-3H3,(H,27,30)(H,28,29)
InChIKeyIJCMVZHVGXBYAK-UHFFFAOYSA-N
XLogP5.10
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.59
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,4-dimethylphenyl)-2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzamide
CID 26915197
N-(3-ethylphenyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide
CID 112790919
N-[1-(3-chlorophenyl)ethyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide
CID 55334838
N-[1-(3,4-dichlorophenyl)ethyl]-2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzamide
CID 42998506
N-[1-(1-adamantyl)ethyl]-2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzamide
CID 112789572
N-[(2-methoxyphenyl)methyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide
CID 26776005
2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-(4-methyl-2-pyridinyl)benzamide
CID 78794452
2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-(3-methylsulfanylphenyl)benzamide
CID 112762736
N-[(2R)-2-(ethylamino)propyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide;hydrochloride
CID 120651172
1-cyanoethyl 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate
CID 18276517
N-[1-(3-methoxyphenyl)propan-2-yl]acetamide
CID 541954
N-(2-fluorophenyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide
CID 78777754

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-methoxyphenyl)propan-2-yl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide?
The IUPAC name of N-[1-(3-methoxyphenyl)propan-2-yl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide (CID 86941756) is N-[1-(3-methoxyphenyl)propan-2-yl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide.
What is the SMILES notation for N-[1-(3-methoxyphenyl)propan-2-yl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide?
The canonical SMILES for N-[1-(3-methoxyphenyl)propan-2-yl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide is COc1cccc(CC(C)NC(=O)c2ccccc2SCC(=O)Nc2ccc(C)cc2)c1.
What is the InChIKey of N-[1-(3-methoxyphenyl)propan-2-yl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide?
The InChIKey is IJCMVZHVGXBYAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O3S/c1-18-11-13-21(14-12-18)28-25(29)17-32-24-10-5-4-9-23(24)26(30)27-19(2)15-20-7-6-8-22(16-20)31-3/h4-14,16,19H,15,17H2,1-3H3,(H,27,30)(H,28,29).
What are the key properties of N-[1-(3-methoxyphenyl)propan-2-yl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide?
N-[1-(3-methoxyphenyl)propan-2-yl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide has a molecular weight of 448.59 g/mol, XLogP of 5.10, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-methoxyphenyl)propan-2-yl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide is sourced from PubChem (CID 86941756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).