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

C21H20F3N3O6S — CID 4969586

IUPAC[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate
SMILESCC(C)CNC(=O)NC(=O)COC(=O)c1ccccc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C21H20F3N3O6S/c1-12(2)10-25-20(30)26-18(28)11-33-19(29)14-5-3-4-6-16(14)34-17-8-7-13(21(22,23)24)9-15(17)27(31)32/h3-9,12H,10-11H2,1-2H3,(H2,25,26,28,30)
InChIKeyQNIJWEMMPDSNEJ-UHFFFAOYSA-N
MW499.47 g/mol
LogP4.40
Rot. Bonds8

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

[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate (PubChem CID 4969586) has the molecular formula C21H20F3N3O6S and a molecular weight of 499.47 g/mol. Its IUPAC name is [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate.

Molecular Properties

Compound Name[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate
PubChem CID4969586
Molecular FormulaC21H20F3N3O6S
Molecular Weight499.47 g/mol
Exact Mass499.10
IUPAC Name[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate
SMILESCC(C)CNC(=O)NC(=O)COC(=O)c1ccccc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C21H20F3N3O6S/c1-12(2)10-25-20(30)26-18(28)11-33-19(29)14-5-3-4-6-16(14)34-17-8-7-13(21(22,23)24)9-15(17)27(31)32/h3-9,12H,10-11H2,1-2H3,(H2,25,26,28,30)
InChIKeyQNIJWEMMPDSNEJ-UHFFFAOYSA-N
XLogP4.40
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.47
LogP ≤ 54.40
H-Bond Donors ≤ 52
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

[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
Methyl 4-{[2-(benzylamino)-2-oxoethyl]thio}-3-nitrobenzoate
CID 4615996
[2-Oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate
CID 4240155
[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-[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
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate
CID 2100564

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate?
The IUPAC name of [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate (CID 4969586) is [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate.
What is the SMILES notation for [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate?
The canonical SMILES for [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate is CC(C)CNC(=O)NC(=O)COC(=O)c1ccccc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate?
The InChIKey is QNIJWEMMPDSNEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O6S/c1-12(2)10-25-20(30)26-18(28)11-33-19(29)14-5-3-4-6-16(14)34-17-8-7-13(21(22,23)24)9-15(17)27(31)32/h3-9,12H,10-11H2,1-2H3,(H2,25,26,28,30).
What are the key properties of [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate?
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate has a molecular weight of 499.47 g/mol, XLogP of 4.40, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate is sourced from PubChem (CID 4969586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).