1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate

C14H16N4O7S2 — CID 47822755

IUPAC1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate
SMILESCSc1ccc(S(=O)(=O)NCC(=O)OC(C)c2nnc(C)o2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H16N4O7S2/c1-8(14-17-16-9(2)25-14)24-13(19)7-15-27(22,23)10-4-5-12(26-3)11(6-10)18(20)21/h4-6,8,15H,7H2,1-3H3
InChIKeyMSRPIBJZNQJNOZ-UHFFFAOYSA-N
MW416.44 g/mol
LogP1.59
Rot. Bonds8

About 1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate

1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate (PubChem CID 47822755) has the molecular formula C14H16N4O7S2 and a molecular weight of 416.44 g/mol. Its IUPAC name is 1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate
PubChem CID47822755
Molecular FormulaC14H16N4O7S2
Molecular Weight416.44 g/mol
Exact Mass416.05
IUPAC Name1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate
SMILESCSc1ccc(S(=O)(=O)NCC(=O)OC(C)c2nnc(C)o2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H16N4O7S2/c1-8(14-17-16-9(2)25-14)24-13(19)7-15-27(22,23)10-4-5-12(26-3)11(6-10)18(20)21/h4-6,8,15H,7H2,1-3H3
InChIKeyMSRPIBJZNQJNOZ-UHFFFAOYSA-N
XLogP1.59
TPSA154.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

3-oxobutan-2-yl 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate
CID 18205318
benzyl 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate
CID 41120096
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate
CID 41153193
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate
CID 41119890
(2-chloro-7-methylquinolin-3-yl)methyl 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate
CID 41119820
[(1R)-1-phenylethyl] 2-[[4-(dimethylamino)-3-nitrophenyl]sulfonylamino]acetate
CID 7603470
[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2-(benzenesulfonamido)acetate
CID 31012168
2-[[4-(2-methylpropylsulfanyl)-3-nitrophenyl]sulfonylamino]acetate
CID 7063526
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate
CID 41120018
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate
CID 4841722
propan-2-yl 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 43010505
2-[[4-(2-methylpropylsulfanyl)-3-nitrophenyl]sulfonylamino]-N-prop-2-enylacetamide
CID 9442203

Frequently Asked Questions

What is the IUPAC name of 1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate?
The IUPAC name of 1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate (CID 47822755) is 1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate.
What is the SMILES notation for 1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate?
The canonical SMILES for 1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate is CSc1ccc(S(=O)(=O)NCC(=O)OC(C)c2nnc(C)o2)cc1[N+](=O)[O-].
What is the InChIKey of 1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate?
The InChIKey is MSRPIBJZNQJNOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O7S2/c1-8(14-17-16-9(2)25-14)24-13(19)7-15-27(22,23)10-4-5-12(26-3)11(6-10)18(20)21/h4-6,8,15H,7H2,1-3H3.
What are the key properties of 1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate?
1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate has a molecular weight of 416.44 g/mol, XLogP of 1.59, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate is sourced from PubChem (CID 47822755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).