(5-fluoro-2-nitrophenyl) 2-[benzenesulfonyl(methyl)amino]acetate

C15H13FN2O6S — CID 55624065

IUPAC(5-fluoro-2-nitrophenyl) 2-[benzenesulfonyl(methyl)amino]acetate
SMILESCN(CC(=O)Oc1cc(F)ccc1[N+](=O)[O-])S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H13FN2O6S/c1-17(25(22,23)12-5-3-2-4-6-12)10-15(19)24-14-9-11(16)7-8-13(14)18(20)21/h2-9H,10H2,1H3
InChIKeyDEBYRHCFGCPEHI-UHFFFAOYSA-N
MW368.34 g/mol
LogP1.96
Rot. Bonds6

About (5-fluoro-2-nitrophenyl) 2-[benzenesulfonyl(methyl)amino]acetate

(5-fluoro-2-nitrophenyl) 2-[benzenesulfonyl(methyl)amino]acetate (PubChem CID 55624065) has the molecular formula C15H13FN2O6S and a molecular weight of 368.34 g/mol. Its IUPAC name is (5-fluoro-2-nitrophenyl) 2-[benzenesulfonyl(methyl)amino]acetate.

Molecular Properties

Compound Name(5-fluoro-2-nitrophenyl) 2-[benzenesulfonyl(methyl)amino]acetate
PubChem CID55624065
Molecular FormulaC15H13FN2O6S
Molecular Weight368.34 g/mol
Exact Mass368.05
IUPAC Name(5-fluoro-2-nitrophenyl) 2-[benzenesulfonyl(methyl)amino]acetate
SMILESCN(CC(=O)Oc1cc(F)ccc1[N+](=O)[O-])S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H13FN2O6S/c1-17(25(22,23)12-5-3-2-4-6-12)10-15(19)24-14-9-11(16)7-8-13(14)18(20)21/h2-9H,10H2,1H3
InChIKeyDEBYRHCFGCPEHI-UHFFFAOYSA-N
XLogP1.96
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.34
LogP ≤ 51.96
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2-nitrophenyl)methyl 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
CID 7848591
2-[(3-fluoro-4-nitrophenyl)sulfonyl-methylamino]acetic acid
CID 82843672
2-(5-fluoro-2-nitrophenoxy)-N-methyl-N-propan-2-ylacetamide
CID 78911810
2-(5-fluoro-2-nitrophenoxy)-N-methyl-N-phenylacetamide
CID 2690888
ethyl (5-fluoro-2-nitrophenyl) carbonate
CID 91722650
N-methyl-N-[(4-nitro-3-phenylmethoxyphenyl)methyl]benzenesulfonamide
CID 68840966
(5-fluoro-2-nitrophenyl) 2-methylpentanoate
CID 75981586
[2-(3-fluorophenyl)-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
CID 8676964
phenyl 2-[(4-bromophenyl)sulfonyl-methylamino]acetate
CID 38886752
[(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
CID 8635365
(2,3,6-trimethylphenyl) 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
CID 26880283
(4-fluorophenyl) 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
CID 24650509

Frequently Asked Questions

What is the IUPAC name of (5-fluoro-2-nitrophenyl) 2-[benzenesulfonyl(methyl)amino]acetate?
The IUPAC name of (5-fluoro-2-nitrophenyl) 2-[benzenesulfonyl(methyl)amino]acetate (CID 55624065) is (5-fluoro-2-nitrophenyl) 2-[benzenesulfonyl(methyl)amino]acetate.
What is the SMILES notation for (5-fluoro-2-nitrophenyl) 2-[benzenesulfonyl(methyl)amino]acetate?
The canonical SMILES for (5-fluoro-2-nitrophenyl) 2-[benzenesulfonyl(methyl)amino]acetate is CN(CC(=O)Oc1cc(F)ccc1[N+](=O)[O-])S(=O)(=O)c1ccccc1.
What is the InChIKey of (5-fluoro-2-nitrophenyl) 2-[benzenesulfonyl(methyl)amino]acetate?
The InChIKey is DEBYRHCFGCPEHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2O6S/c1-17(25(22,23)12-5-3-2-4-6-12)10-15(19)24-14-9-11(16)7-8-13(14)18(20)21/h2-9H,10H2,1H3.
What are the key properties of (5-fluoro-2-nitrophenyl) 2-[benzenesulfonyl(methyl)amino]acetate?
(5-fluoro-2-nitrophenyl) 2-[benzenesulfonyl(methyl)amino]acetate has a molecular weight of 368.34 g/mol, XLogP of 1.96, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-2-nitrophenyl) 2-[benzenesulfonyl(methyl)amino]acetate is sourced from PubChem (CID 55624065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).