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

C21H26N2O7S — CID 44640142

IUPAC[1-(1-adamantylamino)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
SMILESCC(OC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1)C(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H26N2O7S/c1-12(19(24)22-21-9-13-5-14(10-21)7-15(6-13)11-21)30-20(25)16-3-4-18(31(2,28)29)17(8-16)23(26)27/h3-4,8,12-15H,5-7,9-11H2,1-2H3,(H,22,24)
InChIKeyBUOPVENHEIGACE-UHFFFAOYSA-N
MW450.51 g/mol
LogP2.63
Rot. Bonds6

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

[1-(1-adamantylamino)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate (PubChem CID 44640142) has the molecular formula C21H26N2O7S and a molecular weight of 450.51 g/mol. Its IUPAC name is [1-(1-adamantylamino)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate.

Molecular Properties

Compound Name[1-(1-adamantylamino)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
PubChem CID44640142
Molecular FormulaC21H26N2O7S
Molecular Weight450.51 g/mol
Exact Mass450.15
IUPAC Name[1-(1-adamantylamino)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
SMILESCC(OC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1)C(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H26N2O7S/c1-12(19(24)22-21-9-13-5-14(10-21)7-15(6-13)11-21)30-20(25)16-3-4-18(31(2,28)29)17(8-16)23(26)27/h3-4,8,12-15H,5-7,9-11H2,1-2H3,(H,22,24)
InChIKeyBUOPVENHEIGACE-UHFFFAOYSA-N
XLogP2.63
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 ≤ 52.63
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
[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
[1-(4-Methylpiperidin-1-yl)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
CID 42898880
[2-[4-(2-Cyclohexylethyl)piperazin-1-yl]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 44623849
[2-(4-Benzylpiperidin-1-yl)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 44623874

Frequently Asked Questions

What is the IUPAC name of [1-(1-adamantylamino)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate?
The IUPAC name of [1-(1-adamantylamino)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate (CID 44640142) is [1-(1-adamantylamino)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate.
What is the SMILES notation for [1-(1-adamantylamino)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate?
The canonical SMILES for [1-(1-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)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [1-(1-adamantylamino)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate?
The InChIKey is BUOPVENHEIGACE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O7S/c1-12(19(24)22-21-9-13-5-14(10-21)7-15(6-13)11-21)30-20(25)16-3-4-18(31(2,28)29)17(8-16)23(26)27/h3-4,8,12-15H,5-7,9-11H2,1-2H3,(H,22,24).
What are the key properties of [1-(1-adamantylamino)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate?
[1-(1-adamantylamino)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate has a molecular weight of 450.51 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1-adamantylamino)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate is sourced from PubChem (CID 44640142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).