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

C22H28N2O7S — CID 44640137

IUPAC[1-(2-adamantylamino)-1-oxobutan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
SMILESCCC(OC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1)C(=O)NC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C22H28N2O7S/c1-3-18(21(25)23-20-15-7-12-6-13(9-15)10-16(20)8-12)31-22(26)14-4-5-19(32(2,29)30)17(11-14)24(27)28/h4-5,11-13,15-16,18,20H,3,6-10H2,1-2H3,(H,23,25)
InChIKeyOKEYLXGAJZVHLC-UHFFFAOYSA-N
MW464.54 g/mol
LogP2.87
Rot. Bonds7

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

[1-(2-adamantylamino)-1-oxobutan-2-yl] 4-methylsulfonyl-3-nitrobenzoate (PubChem CID 44640137) has the molecular formula C22H28N2O7S and a molecular weight of 464.54 g/mol. Its IUPAC name is [1-(2-adamantylamino)-1-oxobutan-2-yl] 4-methylsulfonyl-3-nitrobenzoate.

Molecular Properties

Compound Name[1-(2-adamantylamino)-1-oxobutan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
PubChem CID44640137
Molecular FormulaC22H28N2O7S
Molecular Weight464.54 g/mol
Exact Mass464.16
IUPAC Name[1-(2-adamantylamino)-1-oxobutan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
SMILESCCC(OC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1)C(=O)NC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C22H28N2O7S/c1-3-18(21(25)23-20-15-7-12-6-13(9-15)10-16(20)8-12)31-22(26)14-4-5-19(32(2,29)30)17(11-14)24(27)28/h4-5,11-13,15-16,18,20H,3,6-10H2,1-2H3,(H,23,25)
InChIKeyOKEYLXGAJZVHLC-UHFFFAOYSA-N
XLogP2.87
TPSA132.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 52.87
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-oxobutan-2-yl] 4-methylsulfonyl-3-nitrobenzoate?
The IUPAC name of [1-(2-adamantylamino)-1-oxobutan-2-yl] 4-methylsulfonyl-3-nitrobenzoate (CID 44640137) is [1-(2-adamantylamino)-1-oxobutan-2-yl] 4-methylsulfonyl-3-nitrobenzoate.
What is the SMILES notation for [1-(2-adamantylamino)-1-oxobutan-2-yl] 4-methylsulfonyl-3-nitrobenzoate?
The canonical SMILES for [1-(2-adamantylamino)-1-oxobutan-2-yl] 4-methylsulfonyl-3-nitrobenzoate is CCC(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-oxobutan-2-yl] 4-methylsulfonyl-3-nitrobenzoate?
The InChIKey is OKEYLXGAJZVHLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O7S/c1-3-18(21(25)23-20-15-7-12-6-13(9-15)10-16(20)8-12)31-22(26)14-4-5-19(32(2,29)30)17(11-14)24(27)28/h4-5,11-13,15-16,18,20H,3,6-10H2,1-2H3,(H,23,25).
What are the key properties of [1-(2-adamantylamino)-1-oxobutan-2-yl] 4-methylsulfonyl-3-nitrobenzoate?
[1-(2-adamantylamino)-1-oxobutan-2-yl] 4-methylsulfonyl-3-nitrobenzoate has a molecular weight of 464.54 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-adamantylamino)-1-oxobutan-2-yl] 4-methylsulfonyl-3-nitrobenzoate is sourced from PubChem (CID 44640137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).