(3-morpholin-4-ylsulfonylphenyl)methyl 2-chloro-4-fluorobenzoate

C18H17ClFNO5S — CID 7826009

IUPAC(3-morpholin-4-ylsulfonylphenyl)methyl 2-chloro-4-fluorobenzoate
SMILESO=C(OCc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccc(F)cc1Cl
InChIInChI=1S/C18H17ClFNO5S/c19-17-11-14(20)4-5-16(17)18(22)26-12-13-2-1-3-15(10-13)27(23,24)21-6-8-25-9-7-21/h1-5,10-11H,6-9,12H2
InChIKeyKIANUQHMTUYQLY-UHFFFAOYSA-N
MW413.85 g/mol
LogP2.86
Rot. Bonds5

About (3-morpholin-4-ylsulfonylphenyl)methyl 2-chloro-4-fluorobenzoate

(3-morpholin-4-ylsulfonylphenyl)methyl 2-chloro-4-fluorobenzoate (PubChem CID 7826009) has the molecular formula C18H17ClFNO5S and a molecular weight of 413.85 g/mol. Its IUPAC name is (3-morpholin-4-ylsulfonylphenyl)methyl 2-chloro-4-fluorobenzoate.

Molecular Properties

Compound Name(3-morpholin-4-ylsulfonylphenyl)methyl 2-chloro-4-fluorobenzoate
PubChem CID7826009
Molecular FormulaC18H17ClFNO5S
Molecular Weight413.85 g/mol
Exact Mass413.05
IUPAC Name(3-morpholin-4-ylsulfonylphenyl)methyl 2-chloro-4-fluorobenzoate
SMILESO=C(OCc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccc(F)cc1Cl
InChIInChI=1S/C18H17ClFNO5S/c19-17-11-14(20)4-5-16(17)18(22)26-12-13-2-1-3-15(10-13)27(23,24)21-6-8-25-9-7-21/h1-5,10-11H,6-9,12H2
InChIKeyKIANUQHMTUYQLY-UHFFFAOYSA-N
XLogP2.86
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.85
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 7811749
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[3-(trifluoromethyl)phenyl]methyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate
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Frequently Asked Questions

What is the IUPAC name of (3-morpholin-4-ylsulfonylphenyl)methyl 2-chloro-4-fluorobenzoate?
The IUPAC name of (3-morpholin-4-ylsulfonylphenyl)methyl 2-chloro-4-fluorobenzoate (CID 7826009) is (3-morpholin-4-ylsulfonylphenyl)methyl 2-chloro-4-fluorobenzoate.
What is the SMILES notation for (3-morpholin-4-ylsulfonylphenyl)methyl 2-chloro-4-fluorobenzoate?
The canonical SMILES for (3-morpholin-4-ylsulfonylphenyl)methyl 2-chloro-4-fluorobenzoate is O=C(OCc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccc(F)cc1Cl.
What is the InChIKey of (3-morpholin-4-ylsulfonylphenyl)methyl 2-chloro-4-fluorobenzoate?
The InChIKey is KIANUQHMTUYQLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFNO5S/c19-17-11-14(20)4-5-16(17)18(22)26-12-13-2-1-3-15(10-13)27(23,24)21-6-8-25-9-7-21/h1-5,10-11H,6-9,12H2.
What are the key properties of (3-morpholin-4-ylsulfonylphenyl)methyl 2-chloro-4-fluorobenzoate?
(3-morpholin-4-ylsulfonylphenyl)methyl 2-chloro-4-fluorobenzoate has a molecular weight of 413.85 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-morpholin-4-ylsulfonylphenyl)methyl 2-chloro-4-fluorobenzoate is sourced from PubChem (CID 7826009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).