N-[1-(1-adamantyl)ethyl]-2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzamide

C28H34N2O3S — CID 112789572

IUPACN-[1-(1-adamantyl)ethyl]-2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzamide
SMILESCOc1cccc(NC(=O)CSc2ccccc2C(=O)NC(C)C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C28H34N2O3S/c1-18(28-14-19-10-20(15-28)12-21(11-19)16-28)29-27(32)24-8-3-4-9-25(24)34-17-26(31)30-22-6-5-7-23(13-22)33-2/h3-9,13,18-21H,10-12,14-17H2,1-2H3,(H,29,32)(H,30,31)
InChIKeyPFTFCTDHWDPDDL-UHFFFAOYSA-N
MW478.66 g/mol
LogP5.76
Rot. Bonds8

About N-[1-(1-adamantyl)ethyl]-2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzamide

N-[1-(1-adamantyl)ethyl]-2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzamide (PubChem CID 112789572) has the molecular formula C28H34N2O3S and a molecular weight of 478.66 g/mol. Its IUPAC name is N-[1-(1-adamantyl)ethyl]-2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzamide.

Molecular Properties

Compound NameN-[1-(1-adamantyl)ethyl]-2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzamide
PubChem CID112789572
Molecular FormulaC28H34N2O3S
Molecular Weight478.66 g/mol
Exact Mass478.23
IUPAC NameN-[1-(1-adamantyl)ethyl]-2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzamide
SMILESCOc1cccc(NC(=O)CSc2ccccc2C(=O)NC(C)C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C28H34N2O3S/c1-18(28-14-19-10-20(15-28)12-21(11-19)16-28)29-27(32)24-8-3-4-9-25(24)34-17-26(31)30-22-6-5-7-23(13-22)33-2/h3-9,13,18-21H,10-12,14-17H2,1-2H3,(H,29,32)(H,30,31)
InChIKeyPFTFCTDHWDPDDL-UHFFFAOYSA-N
XLogP5.76
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.66
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(1-adamantyl)ethyl]-4-[2-(3-methoxyanilino)-2-oxoethoxy]benzamide
CID 5234660
N-[1-(3,4-dichlorophenyl)ethyl]-2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzamide
CID 42998506
2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119451413
N-(2,4-dimethylphenyl)-2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzamide
CID 26915197
2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-N-(5-methyl-1,3-thiazol-2-yl)benzamide
CID 29358100
[1-(cyclopropylamino)-1-oxopropan-2-yl] 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzoate
CID 42977856
(1-amino-1-oxopropan-2-yl) 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzoate
CID 42898886
2-(2-bromophenyl)sulfanyl-N-(3-methoxyphenyl)acetamide
CID 92513721
2-[2-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]phenyl]sulfanyl-N-(3-methoxyphenyl)acetamide
CID 17488278
N-(2-chloro-4-fluorophenyl)-2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzamide
CID 29175162
2-(2-acetamidophenyl)sulfanyl-N-(3-methoxyphenyl)acetamide
CID 126181557
N-[1-(3-methoxyphenyl)propan-2-yl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide
CID 86941756

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-adamantyl)ethyl]-2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzamide?
The IUPAC name of N-[1-(1-adamantyl)ethyl]-2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzamide (CID 112789572) is N-[1-(1-adamantyl)ethyl]-2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzamide.
What is the SMILES notation for N-[1-(1-adamantyl)ethyl]-2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzamide?
The canonical SMILES for N-[1-(1-adamantyl)ethyl]-2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzamide is COc1cccc(NC(=O)CSc2ccccc2C(=O)NC(C)C23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of N-[1-(1-adamantyl)ethyl]-2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzamide?
The InChIKey is PFTFCTDHWDPDDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O3S/c1-18(28-14-19-10-20(15-28)12-21(11-19)16-28)29-27(32)24-8-3-4-9-25(24)34-17-26(31)30-22-6-5-7-23(13-22)33-2/h3-9,13,18-21H,10-12,14-17H2,1-2H3,(H,29,32)(H,30,31).
What are the key properties of N-[1-(1-adamantyl)ethyl]-2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzamide?
N-[1-(1-adamantyl)ethyl]-2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzamide has a molecular weight of 478.66 g/mol, XLogP of 5.76, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-adamantyl)ethyl]-2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzamide is sourced from PubChem (CID 112789572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).