(2-methoxy-5-nitrophenyl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate

C19H19FN2O8S — CID 42983402

IUPAC(2-methoxy-5-nitrophenyl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
SMILESCOc1ccc([N+](=O)[O-])cc1COC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C19H19FN2O8S/c1-28-17-5-3-15(22(24)25)10-14(17)12-30-19(23)13-2-4-16(20)18(11-13)31(26,27)21-6-8-29-9-7-21/h2-5,10-11H,6-9,12H2,1H3
InChIKeyATKQOHVAWNHZQO-UHFFFAOYSA-N
MW454.43 g/mol
LogP2.12
Rot. Bonds7

About (2-methoxy-5-nitrophenyl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate

(2-methoxy-5-nitrophenyl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate (PubChem CID 42983402) has the molecular formula C19H19FN2O8S and a molecular weight of 454.43 g/mol. Its IUPAC name is (2-methoxy-5-nitrophenyl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name(2-methoxy-5-nitrophenyl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
PubChem CID42983402
Molecular FormulaC19H19FN2O8S
Molecular Weight454.43 g/mol
Exact Mass454.08
IUPAC Name(2-methoxy-5-nitrophenyl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
SMILESCOc1ccc([N+](=O)[O-])cc1COC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C19H19FN2O8S/c1-28-17-5-3-15(22(24)25)10-14(17)12-30-19(23)13-2-4-16(20)18(11-13)31(26,27)21-6-8-29-9-7-21/h2-5,10-11H,6-9,12H2,1H3
InChIKeyATKQOHVAWNHZQO-UHFFFAOYSA-N
XLogP2.12
TPSA125.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.43
LogP ≤ 52.12
H-Bond Donors ≤ 50
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

(5-acetyl-2-methoxyphenyl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 4666329
(4-nitrophenyl) 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
CID 1379134
cyanomethyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 2681686
(7-methoxy-2-oxochromen-4-yl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 5163874
(2-methoxyphenyl) 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 8778499
(4-nitrophenyl)methyl 4-bromo-3-morpholin-4-ylsulfonylbenzoate
CID 2706700
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 55316026
propyl 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
CID 27000014
[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
CID 3409715
[2-(4-tert-butylphenyl)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 16521348
(2-methoxy-5-nitrophenyl)methyl 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate
CID 42983563
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 16521438

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-5-nitrophenyl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of (2-methoxy-5-nitrophenyl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate (CID 42983402) is (2-methoxy-5-nitrophenyl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for (2-methoxy-5-nitrophenyl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for (2-methoxy-5-nitrophenyl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate is COc1ccc([N+](=O)[O-])cc1COC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of (2-methoxy-5-nitrophenyl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is ATKQOHVAWNHZQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2O8S/c1-28-17-5-3-15(22(24)25)10-14(17)12-30-19(23)13-2-4-16(20)18(11-13)31(26,27)21-6-8-29-9-7-21/h2-5,10-11H,6-9,12H2,1H3.
What are the key properties of (2-methoxy-5-nitrophenyl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
(2-methoxy-5-nitrophenyl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate has a molecular weight of 454.43 g/mol, XLogP of 2.12, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-5-nitrophenyl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 42983402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).