[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate

C15H18N4O8S2 — CID 41120018

IUPAC[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate
SMILESC=CCNC(=O)NC(=O)COC(=O)CNS(=O)(=O)c1ccc(SC)c([N+](=O)[O-])c1
InChIInChI=1S/C15H18N4O8S2/c1-3-6-16-15(22)18-13(20)9-27-14(21)8-17-29(25,26)10-4-5-12(28-2)11(7-10)19(23)24/h3-5,7,17H,1,6,8-9H2,2H3,(H2,16,18,20,22)
InChIKeyNRHFBYOGOFAROV-UHFFFAOYSA-N
MW446.46 g/mol
LogP0.15
Rot. Bonds10

About [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate

[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate (PubChem CID 41120018) has the molecular formula C15H18N4O8S2 and a molecular weight of 446.46 g/mol. Its IUPAC name is [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate
PubChem CID41120018
Molecular FormulaC15H18N4O8S2
Molecular Weight446.46 g/mol
Exact Mass446.06
IUPAC Name[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate
SMILESC=CCNC(=O)NC(=O)COC(=O)CNS(=O)(=O)c1ccc(SC)c([N+](=O)[O-])c1
InChIInChI=1S/C15H18N4O8S2/c1-3-6-16-15(22)18-13(20)9-27-14(21)8-17-29(25,26)10-4-5-12(28-2)11(7-10)19(23)24/h3-5,7,17H,1,6,8-9H2,2H3,(H2,16,18,20,22)
InChIKeyNRHFBYOGOFAROV-UHFFFAOYSA-N
XLogP0.15
TPSA173.81 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 50.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate
CID 41119890
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate
CID 4841722
benzyl 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate
CID 41120096
2-[[4-(2-methylpropylsulfanyl)-3-nitrophenyl]sulfonylamino]-N-prop-2-enylacetamide
CID 9442203
3-oxobutan-2-yl 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate
CID 18205318
(2-chloro-7-methylquinolin-3-yl)methyl 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate
CID 41119820
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 4-methoxy-3-nitrobenzoate
CID 2631007
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate
CID 4847619
1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate
CID 47822755
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate
CID 41153193
[2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate
CID 55309127
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate
CID 2676679

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate?
The IUPAC name of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate (CID 41120018) is [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate.
What is the SMILES notation for [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate?
The canonical SMILES for [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate is C=CCNC(=O)NC(=O)COC(=O)CNS(=O)(=O)c1ccc(SC)c([N+](=O)[O-])c1.
What is the InChIKey of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate?
The InChIKey is NRHFBYOGOFAROV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O8S2/c1-3-6-16-15(22)18-13(20)9-27-14(21)8-17-29(25,26)10-4-5-12(28-2)11(7-10)19(23)24/h3-5,7,17H,1,6,8-9H2,2H3,(H2,16,18,20,22).
What are the key properties of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate?
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate has a molecular weight of 446.46 g/mol, XLogP of 0.15, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate is sourced from PubChem (CID 41120018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).