[2-(2-adamantylamino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate

C20H24N2O7S — CID 44623856

IUPAC[2-(2-adamantylamino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
SMILESCS(=O)(=O)c1ccc(C(=O)OCC(=O)NC2C3CC4CC(C3)CC2C4)cc1[N+](=O)[O-]
InChIInChI=1S/C20H24N2O7S/c1-30(27,28)17-3-2-13(9-16(17)22(25)26)20(24)29-10-18(23)21-19-14-5-11-4-12(7-14)8-15(19)6-11/h2-3,9,11-12,14-15,19H,4-8,10H2,1H3,(H,21,23)
InChIKeyWHAGCJQWGYBKNF-UHFFFAOYSA-N
MW436.49 g/mol
LogP2.10
Rot. Bonds6

About [2-(2-adamantylamino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate

[2-(2-adamantylamino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate (PubChem CID 44623856) has the molecular formula C20H24N2O7S and a molecular weight of 436.49 g/mol. Its IUPAC name is [2-(2-adamantylamino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate.

Molecular Properties

Compound Name[2-(2-adamantylamino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
PubChem CID44623856
Molecular FormulaC20H24N2O7S
Molecular Weight436.49 g/mol
Exact Mass436.13
IUPAC Name[2-(2-adamantylamino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
SMILESCS(=O)(=O)c1ccc(C(=O)OCC(=O)NC2C3CC4CC(C3)CC2C4)cc1[N+](=O)[O-]
InChIInChI=1S/C20H24N2O7S/c1-30(27,28)17-3-2-13(9-16(17)22(25)26)20(24)29-10-18(23)21-19-14-5-11-4-12(7-14)8-15(19)6-11/h2-3,9,11-12,14-15,19H,4-8,10H2,1H3,(H,21,23)
InChIKeyWHAGCJQWGYBKNF-UHFFFAOYSA-N
XLogP2.10
TPSA132.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(Adamantan-1-yl)carbamoyl]methyl 4-methanesulfonyl-3-nitrobenzoate
CID 5184800
[2-Oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 2409541
[2-(Cyclohexanecarbonylamino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 2475979
[1-(2-Adamantylamino)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
CID 44640136
[2-(2-Methylanilino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 2126292
[2-(3-Acetylanilino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 2437398
[2-Oxo-2-(4-phenylbutan-2-ylamino)ethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 3350604
[2-[(1,1-Dioxothiolan-3-yl)amino]-2-oxoethyl] 3-nitro-4-phenylsulfanylbenzoate
CID 3987014
[2-Oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 3-nitro-4-phenylsulfanylbenzoate
CID 4537490
4-[[2-(Cyclohexylamino)-2-oxoethyl]thio]-3-nitrobenzoic acid methyl ester
CID 4615989
[2-[4-(2-Cyclohexylethyl)piperazin-1-yl]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate;2,2,2-trifluoroacetic acid
CID 56643191
[1-(2-Adamantylamino)-1-oxobutan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
CID 44640137

Frequently Asked Questions

What is the IUPAC name of [2-(2-adamantylamino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate?
The IUPAC name of [2-(2-adamantylamino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate (CID 44623856) is [2-(2-adamantylamino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate.
What is the SMILES notation for [2-(2-adamantylamino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate?
The canonical SMILES for [2-(2-adamantylamino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate is CS(=O)(=O)c1ccc(C(=O)OCC(=O)NC2C3CC4CC(C3)CC2C4)cc1[N+](=O)[O-].
What is the InChIKey of [2-(2-adamantylamino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate?
The InChIKey is WHAGCJQWGYBKNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O7S/c1-30(27,28)17-3-2-13(9-16(17)22(25)26)20(24)29-10-18(23)21-19-14-5-11-4-12(7-14)8-15(19)6-11/h2-3,9,11-12,14-15,19H,4-8,10H2,1H3,(H,21,23).
What are the key properties of [2-(2-adamantylamino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate?
[2-(2-adamantylamino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate has a molecular weight of 436.49 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-adamantylamino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate is sourced from PubChem (CID 44623856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).