[2-(2-adamantylamino)-2-oxo-1-phenylethyl] 4-methylsulfonyl-3-nitrobenzoate

C26H28N2O7S — CID 44640141

IUPAC[2-(2-adamantylamino)-2-oxo-1-phenylethyl] 4-methylsulfonyl-3-nitrobenzoate
SMILESCS(=O)(=O)c1ccc(C(=O)OC(C(=O)NC2C3CC4CC(C3)CC2C4)c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C26H28N2O7S/c1-36(33,34)22-8-7-18(14-21(22)28(31)32)26(30)35-24(17-5-3-2-4-6-17)25(29)27-23-19-10-15-9-16(12-19)13-20(23)11-15/h2-8,14-16,19-20,23-24H,9-13H2,1H3,(H,27,29)
InChIKeyQKWZASKYUXKQSZ-UHFFFAOYSA-N
MW512.58 g/mol
LogP3.84
Rot. Bonds7

About [2-(2-adamantylamino)-2-oxo-1-phenylethyl] 4-methylsulfonyl-3-nitrobenzoate

[2-(2-adamantylamino)-2-oxo-1-phenylethyl] 4-methylsulfonyl-3-nitrobenzoate (PubChem CID 44640141) has the molecular formula C26H28N2O7S and a molecular weight of 512.58 g/mol. Its IUPAC name is [2-(2-adamantylamino)-2-oxo-1-phenylethyl] 4-methylsulfonyl-3-nitrobenzoate.

Molecular Properties

Compound Name[2-(2-adamantylamino)-2-oxo-1-phenylethyl] 4-methylsulfonyl-3-nitrobenzoate
PubChem CID44640141
Molecular FormulaC26H28N2O7S
Molecular Weight512.58 g/mol
Exact Mass512.16
IUPAC Name[2-(2-adamantylamino)-2-oxo-1-phenylethyl] 4-methylsulfonyl-3-nitrobenzoate
SMILESCS(=O)(=O)c1ccc(C(=O)OC(C(=O)NC2C3CC4CC(C3)CC2C4)c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C26H28N2O7S/c1-36(33,34)22-8-7-18(14-21(22)28(31)32)26(30)35-24(17-5-3-2-4-6-17)25(29)27-23-19-10-15-9-16(12-19)13-20(23)11-15/h2-8,14-16,19-20,23-24H,9-13H2,1H3,(H,27,29)
InChIKeyQKWZASKYUXKQSZ-UHFFFAOYSA-N
XLogP3.84
TPSA132.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.58
LogP ≤ 53.84
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-(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
[1-(2-Adamantylamino)-1-oxobutan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
CID 44640137
[2-[(1,1-Dioxothiolan-3-yl)amino]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 3404832
(2-Morpholin-4-yl-2-oxoethyl) 4-methylsulfonyl-3-nitrobenzoate
CID 44623872
[1-(4-Methylpiperidin-1-yl)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
CID 42898880

Frequently Asked Questions

What is the IUPAC name of [2-(2-adamantylamino)-2-oxo-1-phenylethyl] 4-methylsulfonyl-3-nitrobenzoate?
The IUPAC name of [2-(2-adamantylamino)-2-oxo-1-phenylethyl] 4-methylsulfonyl-3-nitrobenzoate (CID 44640141) is [2-(2-adamantylamino)-2-oxo-1-phenylethyl] 4-methylsulfonyl-3-nitrobenzoate.
What is the SMILES notation for [2-(2-adamantylamino)-2-oxo-1-phenylethyl] 4-methylsulfonyl-3-nitrobenzoate?
The canonical SMILES for [2-(2-adamantylamino)-2-oxo-1-phenylethyl] 4-methylsulfonyl-3-nitrobenzoate is CS(=O)(=O)c1ccc(C(=O)OC(C(=O)NC2C3CC4CC(C3)CC2C4)c2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of [2-(2-adamantylamino)-2-oxo-1-phenylethyl] 4-methylsulfonyl-3-nitrobenzoate?
The InChIKey is QKWZASKYUXKQSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O7S/c1-36(33,34)22-8-7-18(14-21(22)28(31)32)26(30)35-24(17-5-3-2-4-6-17)25(29)27-23-19-10-15-9-16(12-19)13-20(23)11-15/h2-8,14-16,19-20,23-24H,9-13H2,1H3,(H,27,29).
What are the key properties of [2-(2-adamantylamino)-2-oxo-1-phenylethyl] 4-methylsulfonyl-3-nitrobenzoate?
[2-(2-adamantylamino)-2-oxo-1-phenylethyl] 4-methylsulfonyl-3-nitrobenzoate has a molecular weight of 512.58 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-adamantylamino)-2-oxo-1-phenylethyl] 4-methylsulfonyl-3-nitrobenzoate is sourced from PubChem (CID 44640141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).