[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate

C28H32N2O4S2 — CID 16502255

IUPAC[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate
SMILESCSc1cccc(NC(=O)COC(=O)c2ccccc2SCC(=O)NC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C28H32N2O4S2/c1-35-22-6-4-5-21(12-22)29-25(31)16-34-27(33)23-7-2-3-8-24(23)36-17-26(32)30-28-13-18-9-19(14-28)11-20(10-18)15-28/h2-8,12,18-20H,9-11,13-17H2,1H3,(H,29,31)(H,30,32)
InChIKeyRJZZWKTVOGVISP-UHFFFAOYSA-N
MW524.71 g/mol
LogP5.38
Rot. Bonds9

About [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate

[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate (PubChem CID 16502255) has the molecular formula C28H32N2O4S2 and a molecular weight of 524.71 g/mol. Its IUPAC name is [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate.

Molecular Properties

Compound Name[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate
PubChem CID16502255
Molecular FormulaC28H32N2O4S2
Molecular Weight524.71 g/mol
Exact Mass524.18
IUPAC Name[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate
SMILESCSc1cccc(NC(=O)COC(=O)c2ccccc2SCC(=O)NC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C28H32N2O4S2/c1-35-22-6-4-5-21(12-22)29-25(31)16-34-27(33)23-7-2-3-8-24(23)36-17-26(32)30-28-13-18-9-19(14-28)11-20(10-18)15-28/h2-8,12,18-20H,9-11,13-17H2,1H3,(H,29,31)(H,30,32)
InChIKeyRJZZWKTVOGVISP-UHFFFAOYSA-N
XLogP5.38
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.71
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate with MolForge

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Related Compounds

[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate
CID 16502162
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 7645186
[2-(dimethylamino)-2-oxoethyl] 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate
CID 16502171
[2-(3-methylsulfanylanilino)-2-oxoethyl] adamantane-1-carboxylate
CID 5056388
(3-carbamoylphenyl)methyl 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate
CID 55641802
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-hydroxybenzoate
CID 2684879
[2-(1-adamantylamino)-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 16502283
[2-(3-fluoroanilino)-2-oxoethyl] 2-[2-(3-fluoroanilino)-2-oxoethyl]sulfanylbenzoate
CID 29142837
[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate
CID 16502187
2-phenoxyethyl 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate
CID 16502168
(4-methoxyphenyl)methyl 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate
CID 16577369
2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-(3,5-dimethylphenyl)benzamide
CID 26409410

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate?
The IUPAC name of [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate (CID 16502255) is [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate.
What is the SMILES notation for [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate?
The canonical SMILES for [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate is CSc1cccc(NC(=O)COC(=O)c2ccccc2SCC(=O)NC23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate?
The InChIKey is RJZZWKTVOGVISP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O4S2/c1-35-22-6-4-5-21(12-22)29-25(31)16-34-27(33)23-7-2-3-8-24(23)36-17-26(32)30-28-13-18-9-19(14-28)11-20(10-18)15-28/h2-8,12,18-20H,9-11,13-17H2,1H3,(H,29,31)(H,30,32).
What are the key properties of [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate?
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate has a molecular weight of 524.71 g/mol, XLogP of 5.38, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate is sourced from PubChem (CID 16502255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).