[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate

C18H14F3N3O6S — CID 2530631

IUPAC[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate
SMILESC[C@@H](OC(=O)c1ccccc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)NC(N)=O
InChIInChI=1S/C18H14F3N3O6S/c1-9(15(25)23-17(22)27)30-16(26)11-4-2-3-5-13(11)31-14-7-6-10(18(19,20)21)8-12(14)24(28)29/h2-9H,1H3,(H3,22,23,25,27)/t9-/m1/s1
InChIKeyXSHCJHHKKKJVTJ-SECBINFHSA-N
MW457.39 g/mol
LogP3.51
Rot. Bonds6

About [(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate

[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate (PubChem CID 2530631) has the molecular formula C18H14F3N3O6S and a molecular weight of 457.39 g/mol. Its IUPAC name is [(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate.

Molecular Properties

Compound Name[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate
PubChem CID2530631
Molecular FormulaC18H14F3N3O6S
Molecular Weight457.39 g/mol
Exact Mass457.06
IUPAC Name[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate
SMILESC[C@@H](OC(=O)c1ccccc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)NC(N)=O
InChIInChI=1S/C18H14F3N3O6S/c1-9(15(25)23-17(22)27)30-16(26)11-4-2-3-5-13(11)31-14-7-6-10(18(19,20)21)8-12(14)24(28)29/h2-9H,1H3,(H3,22,23,25,27)/t9-/m1/s1
InChIKeyXSHCJHHKKKJVTJ-SECBINFHSA-N
XLogP3.51
TPSA141.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.39
LogP ≤ 53.51
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

N-methoxy-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzamide
CID 154836083
2-(2-chlorophenoxy)ethyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate
CID 2550770
N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzamide
CID 98383336
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate
CID 41144173
[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 4842408
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-hydroxybenzoate
CID 7797960
[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-methyl-3-nitrobenzoate
CID 8710068
4-chloro-N-[2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylphenyl]benzamide
CID 2818597
methyl 2-(5-fluoro-2-nitrophenyl)sulfanylbenzoate
CID 174909125
2-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide
CID 8565508
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-nitrobenzoate
CID 7866140
benzhydryl 2-(2,4-dinitrophenyl)sulfanylbenzoate
CID 126185615

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate?
The IUPAC name of [(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate (CID 2530631) is [(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate.
What is the SMILES notation for [(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate?
The canonical SMILES for [(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate is C[C@@H](OC(=O)c1ccccc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)NC(N)=O.
What is the InChIKey of [(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate?
The InChIKey is XSHCJHHKKKJVTJ-SECBINFHSA-N. The full InChI is InChI=1S/C18H14F3N3O6S/c1-9(15(25)23-17(22)27)30-16(26)11-4-2-3-5-13(11)31-14-7-6-10(18(19,20)21)8-12(14)24(28)29/h2-9H,1H3,(H3,22,23,25,27)/t9-/m1/s1.
What are the key properties of [(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate?
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate has a molecular weight of 457.39 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate is sourced from PubChem (CID 2530631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).