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

C20H24N2O7S — CID 5184800

IUPAC[2-(1-adamantylamino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
SMILESCS(=O)(=O)c1ccc(C(=O)OCC(=O)NC23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-]
InChIInChI=1S/C20H24N2O7S/c1-30(27,28)17-3-2-15(7-16(17)22(25)26)19(24)29-11-18(23)21-20-8-12-4-13(9-20)6-14(5-12)10-20/h2-3,7,12-14H,4-6,8-11H2,1H3,(H,21,23)
InChIKeyBTXTVUJWNPMQBT-UHFFFAOYSA-N
MW436.49 g/mol
LogP2.24
Rot. Bonds6

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

[2-(1-adamantylamino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate (PubChem CID 5184800) has the molecular formula C20H24N2O7S and a molecular weight of 436.49 g/mol. Its IUPAC name is [2-(1-adamantylamino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate.

Molecular Properties

Compound Name[2-(1-adamantylamino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
PubChem CID5184800
Molecular FormulaC20H24N2O7S
Molecular Weight436.49 g/mol
Exact Mass436.13
IUPAC Name[2-(1-adamantylamino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
SMILESCS(=O)(=O)c1ccc(C(=O)OCC(=O)NC23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-]
InChIInChI=1S/C20H24N2O7S/c1-30(27,28)17-3-2-15(7-16(17)22(25)26)19(24)29-11-18(23)21-20-8-12-4-13(9-20)6-14(5-12)10-20/h2-3,7,12-14H,4-6,8-11H2,1H3,(H,21,23)
InChIKeyBTXTVUJWNPMQBT-UHFFFAOYSA-N
XLogP2.24
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 ≤ 52.24
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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Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantylamino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate?
The IUPAC name of [2-(1-adamantylamino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate (CID 5184800) is [2-(1-adamantylamino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate.
What is the SMILES notation for [2-(1-adamantylamino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate?
The canonical SMILES for [2-(1-adamantylamino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate is CS(=O)(=O)c1ccc(C(=O)OCC(=O)NC23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-].
What is the InChIKey of [2-(1-adamantylamino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate?
The InChIKey is BTXTVUJWNPMQBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O7S/c1-30(27,28)17-3-2-15(7-16(17)22(25)26)19(24)29-11-18(23)21-20-8-12-4-13(9-20)6-14(5-12)10-20/h2-3,7,12-14H,4-6,8-11H2,1H3,(H,21,23).
What are the key properties of [2-(1-adamantylamino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate?
[2-(1-adamantylamino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate has a molecular weight of 436.49 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-adamantylamino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate is sourced from PubChem (CID 5184800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).