(4-methoxycarbonylphenyl)methyl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate

C20H20FNO7S — CID 4263507

IUPAC(4-methoxycarbonylphenyl)methyl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
SMILESCOC(=O)c1ccc(COC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2F)cc1
InChIInChI=1S/C20H20FNO7S/c1-27-19(23)15-4-2-14(3-5-15)13-29-20(24)17-12-16(6-7-18(17)21)30(25,26)22-8-10-28-11-9-22/h2-7,12H,8-11,13H2,1H3
InChIKeyWTSCKSJUJGVRLQ-UHFFFAOYSA-N
MW437.45 g/mol
LogP1.99
Rot. Bonds6

About (4-methoxycarbonylphenyl)methyl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate

(4-methoxycarbonylphenyl)methyl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate (PubChem CID 4263507) has the molecular formula C20H20FNO7S and a molecular weight of 437.45 g/mol. Its IUPAC name is (4-methoxycarbonylphenyl)methyl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name(4-methoxycarbonylphenyl)methyl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
PubChem CID4263507
Molecular FormulaC20H20FNO7S
Molecular Weight437.45 g/mol
Exact Mass437.09
IUPAC Name(4-methoxycarbonylphenyl)methyl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
SMILESCOC(=O)c1ccc(COC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2F)cc1
InChIInChI=1S/C20H20FNO7S/c1-27-19(23)15-4-2-14(3-5-15)13-29-20(24)17-12-16(6-7-18(17)21)30(25,26)22-8-10-28-11-9-22/h2-7,12H,8-11,13H2,1H3
InChIKeyWTSCKSJUJGVRLQ-UHFFFAOYSA-N
XLogP1.99
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(4-methoxyphenyl)methyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate
CID 16578079
[2-(ethylamino)-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 16530482
(2-cyanophenyl)methyl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 2652352
[2-(2,5-diethylphenyl)-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 42986052
phenacyl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 2346722
(4-bromophenyl)methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 2715867
[2-(carbamoylamino)-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 4218282
(4-methoxycarbonylphenyl)methyl 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 42988284
benzyl 2-[(2-fluoro-5-morpholin-4-ylsulfonylbenzoyl)amino]acetate
CID 24643713
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 3893462
(2-phenyl-1,3-thiazol-4-yl)methyl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 16530468
methyl 3-[(2-fluoro-5-morpholin-4-ylsulfonylbenzoyl)amino]-4-pyrrolidin-1-ylbenzoate
CID 55516935

Frequently Asked Questions

What is the IUPAC name of (4-methoxycarbonylphenyl)methyl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of (4-methoxycarbonylphenyl)methyl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate (CID 4263507) is (4-methoxycarbonylphenyl)methyl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for (4-methoxycarbonylphenyl)methyl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for (4-methoxycarbonylphenyl)methyl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate is COC(=O)c1ccc(COC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2F)cc1.
What is the InChIKey of (4-methoxycarbonylphenyl)methyl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate?
The InChIKey is WTSCKSJUJGVRLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FNO7S/c1-27-19(23)15-4-2-14(3-5-15)13-29-20(24)17-12-16(6-7-18(17)21)30(25,26)22-8-10-28-11-9-22/h2-7,12H,8-11,13H2,1H3.
What are the key properties of (4-methoxycarbonylphenyl)methyl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate?
(4-methoxycarbonylphenyl)methyl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate has a molecular weight of 437.45 g/mol, XLogP of 1.99, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycarbonylphenyl)methyl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 4263507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).