[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate

C18H18FN3O7S2 — CID 41119890

IUPAC[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate
SMILESCSc1ccc(S(=O)(=O)NCC(=O)OCC(=O)NCc2ccc(F)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H18FN3O7S2/c1-30-16-7-6-14(8-15(16)22(25)26)31(27,28)21-10-18(24)29-11-17(23)20-9-12-2-4-13(19)5-3-12/h2-8,21H,9-11H2,1H3,(H,20,23)
InChIKeyAKTLYSHSOZTNMI-UHFFFAOYSA-N
MW471.49 g/mol
LogP1.59
Rot. Bonds10

About [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate

[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate (PubChem CID 41119890) has the molecular formula C18H18FN3O7S2 and a molecular weight of 471.49 g/mol. Its IUPAC name is [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate
PubChem CID41119890
Molecular FormulaC18H18FN3O7S2
Molecular Weight471.49 g/mol
Exact Mass471.06
IUPAC Name[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate
SMILESCSc1ccc(S(=O)(=O)NCC(=O)OCC(=O)NCc2ccc(F)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H18FN3O7S2/c1-30-16-7-6-14(8-15(16)22(25)26)31(27,28)21-10-18(24)29-11-17(23)20-9-12-2-4-13(19)5-3-12/h2-8,21H,9-11H2,1H3,(H,20,23)
InChIKeyAKTLYSHSOZTNMI-UHFFFAOYSA-N
XLogP1.59
TPSA144.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.49
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(prop-2-enylcarbamoylamino)ethyl] 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate
CID 41120018
benzyl 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate
CID 41120096
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate
CID 4841722
3-oxobutan-2-yl 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate
CID 18205318
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 2596226
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate
CID 4847619
[2-(butylamino)-2-oxoethyl] 2-[(4-fluorophenyl)sulfonylamino]acetate
CID 7954138
(2-chloro-7-methylquinolin-3-yl)methyl 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate
CID 41119820
N-[(4-fluorophenyl)methyl]-2-[[4-(furan-2-ylmethylamino)-3-nitrophenyl]sulfonylamino]acetamide
CID 4831855
1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate
CID 47822755
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-[(4-amino-3-nitrophenyl)sulfonylamino]acetate
CID 4841721
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 5038321

Frequently Asked Questions

What is the IUPAC name of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate?
The IUPAC name of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate (CID 41119890) is [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate.
What is the SMILES notation for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate?
The canonical SMILES for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate is CSc1ccc(S(=O)(=O)NCC(=O)OCC(=O)NCc2ccc(F)cc2)cc1[N+](=O)[O-].
What is the InChIKey of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate?
The InChIKey is AKTLYSHSOZTNMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O7S2/c1-30-16-7-6-14(8-15(16)22(25)26)31(27,28)21-10-18(24)29-11-17(23)20-9-12-2-4-13(19)5-3-12/h2-8,21H,9-11H2,1H3,(H,20,23).
What are the key properties of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate?
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate has a molecular weight of 471.49 g/mol, XLogP of 1.59, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate is sourced from PubChem (CID 41119890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).