(2,6-dichlorophenyl)methyl 3-morpholin-4-ylsulfonylbenzoate

C18H17Cl2NO5S — CID 3881393

IUPAC(2,6-dichlorophenyl)methyl 3-morpholin-4-ylsulfonylbenzoate
SMILESO=C(OCc1c(Cl)cccc1Cl)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C18H17Cl2NO5S/c19-16-5-2-6-17(20)15(16)12-26-18(22)13-3-1-4-14(11-13)27(23,24)21-7-9-25-10-8-21/h1-6,11H,7-10,12H2
InChIKeyXJWHOVULQAJITP-UHFFFAOYSA-N
MW430.31 g/mol
LogP3.37
Rot. Bonds5

About (2,6-dichlorophenyl)methyl 3-morpholin-4-ylsulfonylbenzoate

(2,6-dichlorophenyl)methyl 3-morpholin-4-ylsulfonylbenzoate (PubChem CID 3881393) has the molecular formula C18H17Cl2NO5S and a molecular weight of 430.31 g/mol. Its IUPAC name is (2,6-dichlorophenyl)methyl 3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name(2,6-dichlorophenyl)methyl 3-morpholin-4-ylsulfonylbenzoate
PubChem CID3881393
Molecular FormulaC18H17Cl2NO5S
Molecular Weight430.31 g/mol
Exact Mass429.02
IUPAC Name(2,6-dichlorophenyl)methyl 3-morpholin-4-ylsulfonylbenzoate
SMILESO=C(OCc1c(Cl)cccc1Cl)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C18H17Cl2NO5S/c19-16-5-2-6-17(20)15(16)12-26-18(22)13-3-1-4-14(11-13)27(23,24)21-7-9-25-10-8-21/h1-6,11H,7-10,12H2
InChIKeyXJWHOVULQAJITP-UHFFFAOYSA-N
XLogP3.37
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.31
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-morpholin-4-ylsulfonylbenzoate
CID 793747
furan-2-ylmethyl 3-morpholin-4-ylsulfonylbenzoate
CID 1043465
phenacyl 3-morpholin-4-ylsulfonylbenzoate
CID 1124162
[2-(azepan-1-yl)-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate
CID 16521666
(2,6-dichlorophenyl)methyl 2,3-dimethoxy-5-morpholin-4-ylsulfonylbenzoate
CID 2448565
(3,4-dichlorophenyl)methyl 3-(azepan-1-ylsulfonyl)benzoate
CID 4593615
[2-(carbamoylamino)-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate
CID 16521625
(2,6-dichlorophenyl)methyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 2406084
[2-(3-chloroanilino)-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate
CID 55313533
phenyl 3-morpholin-4-ylsulfonylbenzoate
CID 2679267
(3-chlorophenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 7699907
[2-(diethylamino)-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate
CID 7699367

Frequently Asked Questions

What is the IUPAC name of (2,6-dichlorophenyl)methyl 3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of (2,6-dichlorophenyl)methyl 3-morpholin-4-ylsulfonylbenzoate (CID 3881393) is (2,6-dichlorophenyl)methyl 3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for (2,6-dichlorophenyl)methyl 3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for (2,6-dichlorophenyl)methyl 3-morpholin-4-ylsulfonylbenzoate is O=C(OCc1c(Cl)cccc1Cl)c1cccc(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of (2,6-dichlorophenyl)methyl 3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is XJWHOVULQAJITP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2NO5S/c19-16-5-2-6-17(20)15(16)12-26-18(22)13-3-1-4-14(11-13)27(23,24)21-7-9-25-10-8-21/h1-6,11H,7-10,12H2.
What are the key properties of (2,6-dichlorophenyl)methyl 3-morpholin-4-ylsulfonylbenzoate?
(2,6-dichlorophenyl)methyl 3-morpholin-4-ylsulfonylbenzoate has a molecular weight of 430.31 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dichlorophenyl)methyl 3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 3881393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).