(4-nitrophenyl)methyl 2-[(3-fluorophenyl)sulfonylamino]acetate

C15H13FN2O6S — CID 7961661

IUPAC(4-nitrophenyl)methyl 2-[(3-fluorophenyl)sulfonylamino]acetate
SMILESO=C(CNS(=O)(=O)c1cccc(F)c1)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H13FN2O6S/c16-12-2-1-3-14(8-12)25(22,23)17-9-15(19)24-10-11-4-6-13(7-5-11)18(20)21/h1-8,17H,9-10H2
InChIKeyGQSMDWFHDZMCET-UHFFFAOYSA-N
MW368.34 g/mol
LogP1.76
Rot. Bonds7

About (4-nitrophenyl)methyl 2-[(3-fluorophenyl)sulfonylamino]acetate

(4-nitrophenyl)methyl 2-[(3-fluorophenyl)sulfonylamino]acetate (PubChem CID 7961661) has the molecular formula C15H13FN2O6S and a molecular weight of 368.34 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 2-[(3-fluorophenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 2-[(3-fluorophenyl)sulfonylamino]acetate
PubChem CID7961661
Molecular FormulaC15H13FN2O6S
Molecular Weight368.34 g/mol
Exact Mass368.05
IUPAC Name(4-nitrophenyl)methyl 2-[(3-fluorophenyl)sulfonylamino]acetate
SMILESO=C(CNS(=O)(=O)c1cccc(F)c1)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H13FN2O6S/c16-12-2-1-3-14(8-12)25(22,23)17-9-15(19)24-10-11-4-6-13(7-5-11)18(20)21/h1-8,17H,9-10H2
InChIKeyGQSMDWFHDZMCET-UHFFFAOYSA-N
XLogP1.76
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.34
LogP ≤ 51.76
H-Bond Donors ≤ 51
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'}

Analyze (4-nitrophenyl)methyl 2-[(3-fluorophenyl)sulfonylamino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate
CID 41120096
(4-nitrophenyl)methyl N-(3-fluorophenyl)carbamate
CID 134125017
benzyl 2-[(3-methylphenyl)sulfonylamino]acetate
CID 3735123
(4-nitrophenyl)methyl 3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanoate
CID 7829798
(4-nitrophenyl)methyl 2-[(4-fluorobenzoyl)amino]acetate
CID 7877988
[2-oxo-2-(propan-2-ylamino)ethyl] 2-[(3-fluorophenyl)sulfonylamino]acetate
CID 7961583
[(2S)-1-amino-1-oxopropan-2-yl] 2-[(3-fluorophenyl)sulfonylamino]acetate
CID 7961629
[(1S)-1-cyanoethyl] 2-[(3-fluorophenyl)sulfonylamino]acetate
CID 7961631
[2-(cyclohexylamino)-2-oxoethyl] 2-[(3-fluorophenyl)sulfonylamino]acetate
CID 7961771
(4-cyanophenyl)methyl 2-(naphthalen-2-ylsulfonylamino)acetate
CID 7906463
(4-nitrophenyl)methyl 2-[(3-nitrophenyl)sulfonylamino]benzoate
CID 16595511
3-fluoro-N-[4-(4-nitrophenoxy)phenyl]benzenesulfonamide
CID 3865441

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 2-[(3-fluorophenyl)sulfonylamino]acetate?
The IUPAC name of (4-nitrophenyl)methyl 2-[(3-fluorophenyl)sulfonylamino]acetate (CID 7961661) is (4-nitrophenyl)methyl 2-[(3-fluorophenyl)sulfonylamino]acetate.
What is the SMILES notation for (4-nitrophenyl)methyl 2-[(3-fluorophenyl)sulfonylamino]acetate?
The canonical SMILES for (4-nitrophenyl)methyl 2-[(3-fluorophenyl)sulfonylamino]acetate is O=C(CNS(=O)(=O)c1cccc(F)c1)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)methyl 2-[(3-fluorophenyl)sulfonylamino]acetate?
The InChIKey is GQSMDWFHDZMCET-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2O6S/c16-12-2-1-3-14(8-12)25(22,23)17-9-15(19)24-10-11-4-6-13(7-5-11)18(20)21/h1-8,17H,9-10H2.
What are the key properties of (4-nitrophenyl)methyl 2-[(3-fluorophenyl)sulfonylamino]acetate?
(4-nitrophenyl)methyl 2-[(3-fluorophenyl)sulfonylamino]acetate has a molecular weight of 368.34 g/mol, XLogP of 1.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 2-[(3-fluorophenyl)sulfonylamino]acetate is sourced from PubChem (CID 7961661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).