[2-(2-methylsulfanylanilino)-2-oxoethyl] adamantane-1-carboxylate

C20H25NO3S — CID 4300879

IUPAC[2-(2-methylsulfanylanilino)-2-oxoethyl] adamantane-1-carboxylate
SMILESCSc1ccccc1NC(=O)COC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H25NO3S/c1-25-17-5-3-2-4-16(17)21-18(22)12-24-19(23)20-9-13-6-14(10-20)8-15(7-13)11-20/h2-5,13-15H,6-12H2,1H3,(H,21,22)
InChIKeyNDZYPBAHXYJWML-UHFFFAOYSA-N
MW359.49 g/mol
LogP4.11
Rot. Bonds5

About [2-(2-methylsulfanylanilino)-2-oxoethyl] adamantane-1-carboxylate

[2-(2-methylsulfanylanilino)-2-oxoethyl] adamantane-1-carboxylate (PubChem CID 4300879) has the molecular formula C20H25NO3S and a molecular weight of 359.49 g/mol. Its IUPAC name is [2-(2-methylsulfanylanilino)-2-oxoethyl] adamantane-1-carboxylate.

Molecular Properties

Compound Name[2-(2-methylsulfanylanilino)-2-oxoethyl] adamantane-1-carboxylate
PubChem CID4300879
Molecular FormulaC20H25NO3S
Molecular Weight359.49 g/mol
Exact Mass359.16
IUPAC Name[2-(2-methylsulfanylanilino)-2-oxoethyl] adamantane-1-carboxylate
SMILESCSc1ccccc1NC(=O)COC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H25NO3S/c1-25-17-5-3-2-4-16(17)21-18(22)12-24-19(23)20-9-13-6-14(10-20)8-15(7-13)11-20/h2-5,13-15H,6-12H2,1H3,(H,21,22)
InChIKeyNDZYPBAHXYJWML-UHFFFAOYSA-N
XLogP4.11
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.49
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2-Anilino-2-oxoethyl) 3-chloroadamantane-1-carboxylate
CID 4620225
[2-(3-Methylsulfanylanilino)-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate
CID 9110341
[2-Oxo-2-(2-phenylsulfanylanilino)ethyl] 3-cyclopentylpropanoate
CID 3382235
2-{[4-(Aminosulfonyl)phenyl]amino}-2-oxoethyl adamantane-1-carboxylate
CID 4560537
2-(2-Fluoroanilino)-2-oxoethyl 1-adamantanecarboxylate
CID 5008790
[2-(2-Methylsulfanylanilino)-2-oxoethyl] 3-phenylpropanoate
CID 2392760
[2-(2,5-Difluoroanilino)-2-oxoethyl] adamantane-1-carboxylate
CID 3277490
[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
CID 42891836
(2-Anilino-2-oxoethyl) 3-bromoadamantane-1-carboxylate
CID 4116876
[1-(4-Acetamidoanilino)-1-oxopropan-2-yl] adamantane-1-carboxylate
CID 4377311
N-(2-methanesulfonylphenyl)adamantane-1-carboxamide
CID 44016574
2-(5-Fluoro-2-methylanilino)-2-oxoethyl 1-adamantanecarboxylate
CID 4085062

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylsulfanylanilino)-2-oxoethyl] adamantane-1-carboxylate?
The IUPAC name of [2-(2-methylsulfanylanilino)-2-oxoethyl] adamantane-1-carboxylate (CID 4300879) is [2-(2-methylsulfanylanilino)-2-oxoethyl] adamantane-1-carboxylate.
What is the SMILES notation for [2-(2-methylsulfanylanilino)-2-oxoethyl] adamantane-1-carboxylate?
The canonical SMILES for [2-(2-methylsulfanylanilino)-2-oxoethyl] adamantane-1-carboxylate is CSc1ccccc1NC(=O)COC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-(2-methylsulfanylanilino)-2-oxoethyl] adamantane-1-carboxylate?
The InChIKey is NDZYPBAHXYJWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO3S/c1-25-17-5-3-2-4-16(17)21-18(22)12-24-19(23)20-9-13-6-14(10-20)8-15(7-13)11-20/h2-5,13-15H,6-12H2,1H3,(H,21,22).
What are the key properties of [2-(2-methylsulfanylanilino)-2-oxoethyl] adamantane-1-carboxylate?
[2-(2-methylsulfanylanilino)-2-oxoethyl] adamantane-1-carboxylate has a molecular weight of 359.49 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylsulfanylanilino)-2-oxoethyl] adamantane-1-carboxylate is sourced from PubChem (CID 4300879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).