benzyl 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate

C16H16N2O6S2 — CID 41120096

IUPACbenzyl 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate
SMILESCSc1ccc(S(=O)(=O)NCC(=O)OCc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H16N2O6S2/c1-25-15-8-7-13(9-14(15)18(20)21)26(22,23)17-10-16(19)24-11-12-5-3-2-4-6-12/h2-9,17H,10-11H2,1H3
InChIKeyFEHJMEHGVARQNM-UHFFFAOYSA-N
MW396.45 g/mol
LogP2.34
Rot. Bonds8

About benzyl 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate

benzyl 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate (PubChem CID 41120096) has the molecular formula C16H16N2O6S2 and a molecular weight of 396.45 g/mol. Its IUPAC name is benzyl 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate.

Molecular Properties

Compound Namebenzyl 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate
PubChem CID41120096
Molecular FormulaC16H16N2O6S2
Molecular Weight396.45 g/mol
Exact Mass396.04
IUPAC Namebenzyl 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate
SMILESCSc1ccc(S(=O)(=O)NCC(=O)OCc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H16N2O6S2/c1-25-15-8-7-13(9-14(15)18(20)21)26(22,23)17-10-16(19)24-11-12-5-3-2-4-6-12/h2-9,17H,10-11H2,1H3
InChIKeyFEHJMEHGVARQNM-UHFFFAOYSA-N
XLogP2.34
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 52.34
H-Bond Donors ≤ 51
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

3-oxobutan-2-yl 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate
CID 18205318
[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
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate
CID 41120018
(4-propan-2-ylphenyl)methyl 2-[[4-(dimethylamino)-3-nitrophenyl]sulfonylamino]acetate
CID 18280359
benzyl 2-[(3-methylphenyl)sulfonylamino]acetate
CID 3735123
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate
CID 4841722
(4-nitrophenyl)methyl 2-[(3-fluorophenyl)sulfonylamino]acetate
CID 7961661
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
benzyl 2-[(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)sulfonylamino]acetate
CID 31068036
[(1R)-1-phenylethyl] 2-[[4-(dimethylamino)-3-nitrophenyl]sulfonylamino]acetate
CID 7603470

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate?
The IUPAC name of benzyl 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate (CID 41120096) is benzyl 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate.
What is the SMILES notation for benzyl 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate?
The canonical SMILES for benzyl 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate is CSc1ccc(S(=O)(=O)NCC(=O)OCc2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of benzyl 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate?
The InChIKey is FEHJMEHGVARQNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O6S2/c1-25-15-8-7-13(9-14(15)18(20)21)26(22,23)17-10-16(19)24-11-12-5-3-2-4-6-12/h2-9,17H,10-11H2,1H3.
What are the key properties of benzyl 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate?
benzyl 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate has a molecular weight of 396.45 g/mol, XLogP of 2.34, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate is sourced from PubChem (CID 41120096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).