[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate

C20H16F3N3O6S — CID 4240155

IUPAC[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate
SMILESC=CCNC(=O)NC(=O)COC(=O)c1ccccc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C20H16F3N3O6S/c1-2-9-24-19(29)25-17(27)11-32-18(28)13-5-3-4-6-15(13)33-16-8-7-12(20(21,22)23)10-14(16)26(30)31/h2-8,10H,1,9,11H2,(H2,24,25,27,29)
InChIKeyLZMGSQHDQLHDMN-UHFFFAOYSA-N
MW483.42 g/mol
LogP3.93
Rot. Bonds8

About [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate

[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate (PubChem CID 4240155) has the molecular formula C20H16F3N3O6S and a molecular weight of 483.42 g/mol. Its IUPAC name is [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate
PubChem CID4240155
Molecular FormulaC20H16F3N3O6S
Molecular Weight483.42 g/mol
Exact Mass483.07
IUPAC Name[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate
SMILESC=CCNC(=O)NC(=O)COC(=O)c1ccccc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C20H16F3N3O6S/c1-2-9-24-19(29)25-17(27)11-32-18(28)13-5-3-4-6-15(13)33-16-8-7-12(20(21,22)23)10-14(16)26(30)31/h2-8,10H,1,9,11H2,(H2,24,25,27,29)
InChIKeyLZMGSQHDQLHDMN-UHFFFAOYSA-N
XLogP3.93
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.42
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(Benzylcarbamoylamino)-2-oxoethyl] 4-fluoro-3-nitrobenzoate
CID 9509044
[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
[2-(Cyclopentylcarbamoylamino)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate
CID 4551651
[2-(2-Methylpropylcarbamoylamino)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate
CID 4969586
[2-(Cyclohexylcarbamoylamino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 2648672
[2-Oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate
CID 4022842
[2-(1-Adamantylamino)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate
CID 4039042
(2-Amino-2-oxoethyl) 4-(4-fluorophenyl)sulfanyl-3-nitrobenzoate
CID 4855344
[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate
CID 16283769
Ethyl 2-[4-[(1-ethylpyrrolidin-2-yl)methylcarbamoyl]-2-nitrophenyl]sulfanyl-5-fluorobenzoate
CID 124187835
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate
CID 2100563

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate?
The IUPAC name of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate (CID 4240155) is [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate.
What is the SMILES notation for [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate?
The canonical SMILES for [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate is C=CCNC(=O)NC(=O)COC(=O)c1ccccc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate?
The InChIKey is LZMGSQHDQLHDMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O6S/c1-2-9-24-19(29)25-17(27)11-32-18(28)13-5-3-4-6-15(13)33-16-8-7-12(20(21,22)23)10-14(16)26(30)31/h2-8,10H,1,9,11H2,(H2,24,25,27,29).
What are the key properties of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate?
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate has a molecular weight of 483.42 g/mol, XLogP of 3.93, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate is sourced from PubChem (CID 4240155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).