[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 5-nitro-2-phenylsulfanylbenzoate

C27H30N2O5S — CID 3662555

IUPAC[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 5-nitro-2-phenylsulfanylbenzoate
SMILESCC(NC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1Sc1ccccc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H30N2O5S/c1-17(27-13-18-9-19(14-27)11-20(10-18)15-27)28-25(30)16-34-26(31)23-12-21(29(32)33)7-8-24(23)35-22-5-3-2-4-6-22/h2-8,12,17-20H,9-11,13-16H2,1H3,(H,28,30)
InChIKeyUTQXNBDPIDAIPX-UHFFFAOYSA-N
MW494.61 g/mol
LogP5.62
Rot. Bonds8

About [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 5-nitro-2-phenylsulfanylbenzoate

[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 5-nitro-2-phenylsulfanylbenzoate (PubChem CID 3662555) has the molecular formula C27H30N2O5S and a molecular weight of 494.61 g/mol. Its IUPAC name is [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 5-nitro-2-phenylsulfanylbenzoate.

Molecular Properties

Compound Name[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 5-nitro-2-phenylsulfanylbenzoate
PubChem CID3662555
Molecular FormulaC27H30N2O5S
Molecular Weight494.61 g/mol
Exact Mass494.19
IUPAC Name[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 5-nitro-2-phenylsulfanylbenzoate
SMILESCC(NC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1Sc1ccccc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H30N2O5S/c1-17(27-13-18-9-19(14-27)11-20(10-18)15-27)28-25(30)16-34-26(31)23-12-21(29(32)33)7-8-24(23)35-22-5-3-2-4-6-22/h2-8,12,17-20H,9-11,13-16H2,1H3,(H,28,30)
InChIKeyUTQXNBDPIDAIPX-UHFFFAOYSA-N
XLogP5.62
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.61
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 5-nitro-2-phenylsulfanylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate
CID 7684676
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-nitrobenzoate
CID 7471523
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7781483
[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2-hydroxybenzoate
CID 16540227
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-phenylbenzoate
CID 7229133
N-[(1R)-1-(1-adamantyl)ethyl]-2-(4-nitrophenoxy)acetamide
CID 7502158
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 7859807
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2,4-dimethylbenzoate
CID 7796052
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-[(R)-ethylsulfinyl]benzoate
CID 11916300
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-methylbenzoate
CID 7382043
N-[1-(1-adamantyl)ethyl]-2-phenoxyacetamide
CID 4805369
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-bromobenzoate
CID 7662984

Frequently Asked Questions

What is the IUPAC name of [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 5-nitro-2-phenylsulfanylbenzoate?
The IUPAC name of [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 5-nitro-2-phenylsulfanylbenzoate (CID 3662555) is [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 5-nitro-2-phenylsulfanylbenzoate.
What is the SMILES notation for [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 5-nitro-2-phenylsulfanylbenzoate?
The canonical SMILES for [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 5-nitro-2-phenylsulfanylbenzoate is CC(NC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1Sc1ccccc1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 5-nitro-2-phenylsulfanylbenzoate?
The InChIKey is UTQXNBDPIDAIPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O5S/c1-17(27-13-18-9-19(14-27)11-20(10-18)15-27)28-25(30)16-34-26(31)23-12-21(29(32)33)7-8-24(23)35-22-5-3-2-4-6-22/h2-8,12,17-20H,9-11,13-16H2,1H3,(H,28,30).
What are the key properties of [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 5-nitro-2-phenylsulfanylbenzoate?
[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 5-nitro-2-phenylsulfanylbenzoate has a molecular weight of 494.61 g/mol, XLogP of 5.62, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 5-nitro-2-phenylsulfanylbenzoate is sourced from PubChem (CID 3662555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).