[2-(1-adamantylamino)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate

C26H25F3N2O5S — CID 4039042

IUPAC[2-(1-adamantylamino)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate
SMILESO=C(COC(=O)c1ccccc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-])NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H25F3N2O5S/c27-26(28,29)18-5-6-22(20(10-18)31(34)35)37-21-4-2-1-3-19(21)24(33)36-14-23(32)30-25-11-15-7-16(12-25)9-17(8-15)13-25/h1-6,10,15-17H,7-9,11-14H2,(H,30,32)
InChIKeyJOCHVFPJLYHKBI-UHFFFAOYSA-N
MW534.56 g/mol
LogP6.01
Rot. Bonds7

About [2-(1-adamantylamino)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate

[2-(1-adamantylamino)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate (PubChem CID 4039042) has the molecular formula C26H25F3N2O5S and a molecular weight of 534.56 g/mol. Its IUPAC name is [2-(1-adamantylamino)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate.

Molecular Properties

Compound Name[2-(1-adamantylamino)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate
PubChem CID4039042
Molecular FormulaC26H25F3N2O5S
Molecular Weight534.56 g/mol
Exact Mass534.14
IUPAC Name[2-(1-adamantylamino)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate
SMILESO=C(COC(=O)c1ccccc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-])NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H25F3N2O5S/c27-26(28,29)18-5-6-22(20(10-18)31(34)35)37-21-4-2-1-3-19(21)24(33)36-14-23(32)30-25-11-15-7-16(12-25)9-17(8-15)13-25/h1-6,10,15-17H,7-9,11-14H2,(H,30,32)
InChIKeyJOCHVFPJLYHKBI-UHFFFAOYSA-N
XLogP6.01
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.56
LogP ≤ 56.01
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'}

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Related Compounds

[(Adamantan-1-yl)carbamoyl]methyl 4-methanesulfonyl-3-nitrobenzoate
CID 5184800
[1-(2-Adamantylamino)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
CID 44640136
[2-Oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 3-nitro-4-phenylsulfanylbenzoate
CID 4537490
[2-(Cyclopentylcarbamoylamino)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate
CID 4551651
[1-(2-Adamantylamino)-1-oxobutan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
CID 44640137
[2-Oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate
CID 4240155
[2-(2-Methylpropylcarbamoylamino)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate
CID 4969586
[2-(2-Adamantylamino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 44623856
[2-(2-Adamantylamino)-2-oxo-1-phenylethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 44640141
[1-(1-Adamantylamino)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
CID 44640142
[2-(1-Adamantyl)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate
CID 3543931
[2-Oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate
CID 4022842

Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantylamino)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate?
The IUPAC name of [2-(1-adamantylamino)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate (CID 4039042) is [2-(1-adamantylamino)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate.
What is the SMILES notation for [2-(1-adamantylamino)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate?
The canonical SMILES for [2-(1-adamantylamino)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate is O=C(COC(=O)c1ccccc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-])NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-(1-adamantylamino)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate?
The InChIKey is JOCHVFPJLYHKBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N2O5S/c27-26(28,29)18-5-6-22(20(10-18)31(34)35)37-21-4-2-1-3-19(21)24(33)36-14-23(32)30-25-11-15-7-16(12-25)9-17(8-15)13-25/h1-6,10,15-17H,7-9,11-14H2,(H,30,32).
What are the key properties of [2-(1-adamantylamino)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate?
[2-(1-adamantylamino)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate has a molecular weight of 534.56 g/mol, XLogP of 6.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-adamantylamino)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate is sourced from PubChem (CID 4039042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).