[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate

C26H21F3N2O5S — CID 4022842

IUPAC[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate
SMILESO=C(COC(=O)c1ccccc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-])NC1CCCc2ccccc21
InChIInChI=1S/C26H21F3N2O5S/c27-26(28,29)17-12-13-23(21(14-17)31(34)35)37-22-11-4-3-9-19(22)25(33)36-15-24(32)30-20-10-5-7-16-6-1-2-8-18(16)20/h1-4,6,8-9,11-14,20H,5,7,10,15H2,(H,30,32)
InChIKeyZTIABFYOFXBAJF-UHFFFAOYSA-N
MW530.52 g/mol
LogP6.12
Rot. Bonds7

About [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate

[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate (PubChem CID 4022842) has the molecular formula C26H21F3N2O5S and a molecular weight of 530.52 g/mol. Its IUPAC name is [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate
PubChem CID4022842
Molecular FormulaC26H21F3N2O5S
Molecular Weight530.52 g/mol
Exact Mass530.11
IUPAC Name[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate
SMILESO=C(COC(=O)c1ccccc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-])NC1CCCc2ccccc21
InChIInChI=1S/C26H21F3N2O5S/c27-26(28,29)17-12-13-23(21(14-17)31(34)35)37-22-11-4-3-9-19(22)25(33)36-15-24(32)30-20-10-5-7-16-6-1-2-8-18(16)20/h1-4,6,8-9,11-14,20H,5,7,10,15H2,(H,30,32)
InChIKeyZTIABFYOFXBAJF-UHFFFAOYSA-N
XLogP6.12
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.52
LogP ≤ 56.12
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

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate?
The IUPAC name of [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate (CID 4022842) is [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate.
What is the SMILES notation for [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate?
The canonical SMILES for [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate is O=C(COC(=O)c1ccccc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-])NC1CCCc2ccccc21.
What is the InChIKey of [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate?
The InChIKey is ZTIABFYOFXBAJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N2O5S/c27-26(28,29)17-12-13-23(21(14-17)31(34)35)37-22-11-4-3-9-19(22)25(33)36-15-24(32)30-20-10-5-7-16-6-1-2-8-18(16)20/h1-4,6,8-9,11-14,20H,5,7,10,15H2,(H,30,32).
What are the key properties of [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate?
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate has a molecular weight of 530.52 g/mol, XLogP of 6.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate is sourced from PubChem (CID 4022842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).