(2-nitrophenyl)methyl 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate

C16H15FN2O6S — CID 7848591

IUPAC(2-nitrophenyl)methyl 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
SMILESCN(CC(=O)OCc1ccccc1[N+](=O)[O-])S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C16H15FN2O6S/c1-18(26(23,24)14-8-6-13(17)7-9-14)10-16(20)25-11-12-4-2-3-5-15(12)19(21)22/h2-9H,10-11H2,1H3
InChIKeyOWWDJTRKJGEHKI-UHFFFAOYSA-N
MW382.37 g/mol
LogP2.10
Rot. Bonds7

About (2-nitrophenyl)methyl 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate

(2-nitrophenyl)methyl 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate (PubChem CID 7848591) has the molecular formula C16H15FN2O6S and a molecular weight of 382.37 g/mol. Its IUPAC name is (2-nitrophenyl)methyl 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate.

Molecular Properties

Compound Name(2-nitrophenyl)methyl 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
PubChem CID7848591
Molecular FormulaC16H15FN2O6S
Molecular Weight382.37 g/mol
Exact Mass382.06
IUPAC Name(2-nitrophenyl)methyl 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
SMILESCN(CC(=O)OCc1ccccc1[N+](=O)[O-])S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C16H15FN2O6S/c1-18(26(23,24)14-8-6-13(17)7-9-14)10-16(20)25-11-12-4-2-3-5-15(12)19(21)22/h2-9H,10-11H2,1H3
InChIKeyOWWDJTRKJGEHKI-UHFFFAOYSA-N
XLogP2.10
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.37
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(5-fluoro-2-nitrophenyl) 2-[benzenesulfonyl(methyl)amino]acetate
CID 55624065
(2,6-dichlorophenyl)methyl 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
CID 7848916
(2,3-difluorophenyl)methyl 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate
CID 27028903
(4-fluorophenyl)methyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
CID 46529378
(3-bromophenyl)methyl 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
CID 55312041
(2-chloro-4-fluorophenyl)methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 42965831
[2-(2-nitroanilino)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate
CID 5042859
(2-nitrophenyl)methyl 2-phenylacetate
CID 2752985
[2-(3-fluorophenyl)-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
CID 8676964
(2-nitrophenyl)methyl carbamate
CID 21490181
[2-(4-fluorophenyl)-2-oxoethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 3409640
ethyl 3-[[2-[(4-fluorophenyl)sulfonyl-methylamino]acetyl]oxymethyl]-1-benzofuran-2-carboxylate
CID 30023537

Frequently Asked Questions

What is the IUPAC name of (2-nitrophenyl)methyl 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate?
The IUPAC name of (2-nitrophenyl)methyl 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate (CID 7848591) is (2-nitrophenyl)methyl 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate.
What is the SMILES notation for (2-nitrophenyl)methyl 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate?
The canonical SMILES for (2-nitrophenyl)methyl 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate is CN(CC(=O)OCc1ccccc1[N+](=O)[O-])S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (2-nitrophenyl)methyl 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate?
The InChIKey is OWWDJTRKJGEHKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O6S/c1-18(26(23,24)14-8-6-13(17)7-9-14)10-16(20)25-11-12-4-2-3-5-15(12)19(21)22/h2-9H,10-11H2,1H3.
What are the key properties of (2-nitrophenyl)methyl 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate?
(2-nitrophenyl)methyl 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate has a molecular weight of 382.37 g/mol, XLogP of 2.10, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitrophenyl)methyl 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate is sourced from PubChem (CID 7848591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).