[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-(4-chlorophenyl)sulfanyl-3-nitrobenzoate

C19H18ClN3O6S — CID 42970824

IUPAC[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-(4-chlorophenyl)sulfanyl-3-nitrobenzoate
SMILESCCNC(=O)NC(=O)C(C)OC(=O)c1ccc(Sc2ccc(Cl)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H18ClN3O6S/c1-3-21-19(26)22-17(24)11(2)29-18(25)12-4-9-16(15(10-12)23(27)28)30-14-7-5-13(20)6-8-14/h4-11H,3H2,1-2H3,(H2,21,22,24,26)
InChIKeyVRMBSVJCMMEGHW-UHFFFAOYSA-N
MW451.89 g/mol
LogP3.79
Rot. Bonds7

About [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-(4-chlorophenyl)sulfanyl-3-nitrobenzoate

[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-(4-chlorophenyl)sulfanyl-3-nitrobenzoate (PubChem CID 42970824) has the molecular formula C19H18ClN3O6S and a molecular weight of 451.89 g/mol. Its IUPAC name is [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-(4-chlorophenyl)sulfanyl-3-nitrobenzoate.

Molecular Properties

Compound Name[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-(4-chlorophenyl)sulfanyl-3-nitrobenzoate
PubChem CID42970824
Molecular FormulaC19H18ClN3O6S
Molecular Weight451.89 g/mol
Exact Mass451.06
IUPAC Name[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-(4-chlorophenyl)sulfanyl-3-nitrobenzoate
SMILESCCNC(=O)NC(=O)C(C)OC(=O)c1ccc(Sc2ccc(Cl)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H18ClN3O6S/c1-3-21-19(26)22-17(24)11(2)29-18(25)12-4-9-16(15(10-12)23(27)28)30-14-7-5-13(20)6-8-14/h4-11H,3H2,1-2H3,(H2,21,22,24,26)
InChIKeyVRMBSVJCMMEGHW-UHFFFAOYSA-N
XLogP3.79
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.89
LogP ≤ 53.79
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

[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate
CID 9412485
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate
CID 7361859
[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-chlorobenzoate
CID 2503937
[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 2-(4-chlorophenyl)sulfanylacetate
CID 40619585
[(2R)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate
CID 8972668
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-aminobenzoate
CID 60625551
[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-(4-chlorophenyl)-4-oxobutanoate
CID 2521344
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 4-(azepan-1-yl)-3-nitrobenzoate
CID 9045866
[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate
CID 7678451
[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
CID 46622969
[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-methylbenzoate
CID 2562979
methyl 4-(4-iodophenyl)sulfanyl-3-nitrobenzoate
CID 91878029

Frequently Asked Questions

What is the IUPAC name of [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-(4-chlorophenyl)sulfanyl-3-nitrobenzoate?
The IUPAC name of [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-(4-chlorophenyl)sulfanyl-3-nitrobenzoate (CID 42970824) is [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-(4-chlorophenyl)sulfanyl-3-nitrobenzoate.
What is the SMILES notation for [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-(4-chlorophenyl)sulfanyl-3-nitrobenzoate?
The canonical SMILES for [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-(4-chlorophenyl)sulfanyl-3-nitrobenzoate is CCNC(=O)NC(=O)C(C)OC(=O)c1ccc(Sc2ccc(Cl)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-(4-chlorophenyl)sulfanyl-3-nitrobenzoate?
The InChIKey is VRMBSVJCMMEGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O6S/c1-3-21-19(26)22-17(24)11(2)29-18(25)12-4-9-16(15(10-12)23(27)28)30-14-7-5-13(20)6-8-14/h4-11H,3H2,1-2H3,(H2,21,22,24,26).
What are the key properties of [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-(4-chlorophenyl)sulfanyl-3-nitrobenzoate?
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-(4-chlorophenyl)sulfanyl-3-nitrobenzoate has a molecular weight of 451.89 g/mol, XLogP of 3.79, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-(4-chlorophenyl)sulfanyl-3-nitrobenzoate is sourced from PubChem (CID 42970824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).