(3-fluoro-4-methoxyphenyl)methyl 4-chloro-3-morpholin-4-ylsulfonylbenzoate

C19H19ClFNO6S — CID 2628354

IUPAC(3-fluoro-4-methoxyphenyl)methyl 4-chloro-3-morpholin-4-ylsulfonylbenzoate
SMILESCOc1ccc(COC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)cc1F
InChIInChI=1S/C19H19ClFNO6S/c1-26-17-5-2-13(10-16(17)21)12-28-19(23)14-3-4-15(20)18(11-14)29(24,25)22-6-8-27-9-7-22/h2-5,10-11H,6-9,12H2,1H3
InChIKeySDUSNKBMBHNASP-UHFFFAOYSA-N
MW443.88 g/mol
LogP2.87
Rot. Bonds6

About (3-fluoro-4-methoxyphenyl)methyl 4-chloro-3-morpholin-4-ylsulfonylbenzoate

(3-fluoro-4-methoxyphenyl)methyl 4-chloro-3-morpholin-4-ylsulfonylbenzoate (PubChem CID 2628354) has the molecular formula C19H19ClFNO6S and a molecular weight of 443.88 g/mol. Its IUPAC name is (3-fluoro-4-methoxyphenyl)methyl 4-chloro-3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name(3-fluoro-4-methoxyphenyl)methyl 4-chloro-3-morpholin-4-ylsulfonylbenzoate
PubChem CID2628354
Molecular FormulaC19H19ClFNO6S
Molecular Weight443.88 g/mol
Exact Mass443.06
IUPAC Name(3-fluoro-4-methoxyphenyl)methyl 4-chloro-3-morpholin-4-ylsulfonylbenzoate
SMILESCOc1ccc(COC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)cc1F
InChIInChI=1S/C19H19ClFNO6S/c1-26-17-5-2-13(10-16(17)21)12-28-19(23)14-3-4-15(20)18(11-14)29(24,25)22-6-8-27-9-7-22/h2-5,10-11H,6-9,12H2,1H3
InChIKeySDUSNKBMBHNASP-UHFFFAOYSA-N
XLogP2.87
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.88
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3-Fluoro-4-methoxyphenyl)methyl 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 2631185
2-(2-Fluorophenoxy)ethyl 3-morpholin-4-ylsulfonylbenzoate
CID 3952581
(4-Methylphenyl)methyl 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
CID 7438553
(3-Fluoro-4-methoxyphenyl)methyl 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate
CID 16269211
2-(3-Chlorophenoxy)ethyl 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 16285042
(2-Chloro-6-fluorophenyl)methyl 3-morpholin-4-ylsulfonylbenzoate
CID 2715346
(2-Chloro-6-fluorophenyl)methyl 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
CID 16250595
(3-Fluoro-4-methoxyphenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 2628457
2-Phenoxyethyl 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate
CID 2646093
2-(4-Methoxyphenoxy)ethyl 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate
CID 2646099
[2-(4-Chlorophenyl)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 3690100
2-(2-Fluorophenoxy)ethyl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 3995185

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-methoxyphenyl)methyl 4-chloro-3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of (3-fluoro-4-methoxyphenyl)methyl 4-chloro-3-morpholin-4-ylsulfonylbenzoate (CID 2628354) is (3-fluoro-4-methoxyphenyl)methyl 4-chloro-3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for (3-fluoro-4-methoxyphenyl)methyl 4-chloro-3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for (3-fluoro-4-methoxyphenyl)methyl 4-chloro-3-morpholin-4-ylsulfonylbenzoate is COc1ccc(COC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)cc1F.
What is the InChIKey of (3-fluoro-4-methoxyphenyl)methyl 4-chloro-3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is SDUSNKBMBHNASP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClFNO6S/c1-26-17-5-2-13(10-16(17)21)12-28-19(23)14-3-4-15(20)18(11-14)29(24,25)22-6-8-27-9-7-22/h2-5,10-11H,6-9,12H2,1H3.
What are the key properties of (3-fluoro-4-methoxyphenyl)methyl 4-chloro-3-morpholin-4-ylsulfonylbenzoate?
(3-fluoro-4-methoxyphenyl)methyl 4-chloro-3-morpholin-4-ylsulfonylbenzoate has a molecular weight of 443.88 g/mol, XLogP of 2.87, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4-methoxyphenyl)methyl 4-chloro-3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 2628354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).