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

C21H26N2O7S — CID 44640136

IUPAC[1-(2-adamantylamino)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
SMILESCC(OC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1)C(=O)NC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C21H26N2O7S/c1-11(20(24)22-19-15-6-12-5-13(8-15)9-16(19)7-12)30-21(25)14-3-4-18(31(2,28)29)17(10-14)23(26)27/h3-4,10-13,15-16,19H,5-9H2,1-2H3,(H,22,24)
InChIKeyNGWLUMJRYXLLMK-UHFFFAOYSA-N
MW450.51 g/mol
LogP2.48
Rot. Bonds6

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

[1-(2-adamantylamino)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate (PubChem CID 44640136) has the molecular formula C21H26N2O7S and a molecular weight of 450.51 g/mol. Its IUPAC name is [1-(2-adamantylamino)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate.

Molecular Properties

Compound Name[1-(2-adamantylamino)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
PubChem CID44640136
Molecular FormulaC21H26N2O7S
Molecular Weight450.51 g/mol
Exact Mass450.15
IUPAC Name[1-(2-adamantylamino)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
SMILESCC(OC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1)C(=O)NC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C21H26N2O7S/c1-11(20(24)22-19-15-6-12-5-13(8-15)9-16(19)7-12)30-21(25)14-3-4-18(31(2,28)29)17(10-14)23(26)27/h3-4,10-13,15-16,19H,5-9H2,1-2H3,(H,22,24)
InChIKeyNGWLUMJRYXLLMK-UHFFFAOYSA-N
XLogP2.48
TPSA132.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 52.48
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 [1-(2-adamantylamino)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate?
The IUPAC name of [1-(2-adamantylamino)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate (CID 44640136) is [1-(2-adamantylamino)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate.
What is the SMILES notation for [1-(2-adamantylamino)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate?
The canonical SMILES for [1-(2-adamantylamino)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate is CC(OC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1)C(=O)NC1C2CC3CC(C2)CC1C3.
What is the InChIKey of [1-(2-adamantylamino)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate?
The InChIKey is NGWLUMJRYXLLMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O7S/c1-11(20(24)22-19-15-6-12-5-13(8-15)9-16(19)7-12)30-21(25)14-3-4-18(31(2,28)29)17(10-14)23(26)27/h3-4,10-13,15-16,19H,5-9H2,1-2H3,(H,22,24).
What are the key properties of [1-(2-adamantylamino)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate?
[1-(2-adamantylamino)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate has a molecular weight of 450.51 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-adamantylamino)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate is sourced from PubChem (CID 44640136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).