(2,3-dimethoxyphenyl)methyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate

C20H22ClNO7S — CID 25161561

IUPAC(2,3-dimethoxyphenyl)methyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate
SMILESCOc1cccc(COC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)c1OC
InChIInChI=1S/C20H22ClNO7S/c1-26-18-5-3-4-14(19(18)27-2)13-29-20(23)16-12-15(6-7-17(16)21)30(24,25)22-8-10-28-11-9-22/h3-7,12H,8-11,13H2,1-2H3
InChIKeyRLQVEROYQXWWBR-UHFFFAOYSA-N
MW455.92 g/mol
LogP2.74
Rot. Bonds7

About (2,3-dimethoxyphenyl)methyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate

(2,3-dimethoxyphenyl)methyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate (PubChem CID 25161561) has the molecular formula C20H22ClNO7S and a molecular weight of 455.92 g/mol. Its IUPAC name is (2,3-dimethoxyphenyl)methyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name(2,3-dimethoxyphenyl)methyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate
PubChem CID25161561
Molecular FormulaC20H22ClNO7S
Molecular Weight455.92 g/mol
Exact Mass455.08
IUPAC Name(2,3-dimethoxyphenyl)methyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate
SMILESCOc1cccc(COC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)c1OC
InChIInChI=1S/C20H22ClNO7S/c1-26-18-5-3-4-14(19(18)27-2)13-29-20(23)16-12-15(6-7-17(16)21)30(24,25)22-8-10-28-11-9-22/h3-7,12H,8-11,13H2,1-2H3
InChIKeyRLQVEROYQXWWBR-UHFFFAOYSA-N
XLogP2.74
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.92
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2,3-dimethoxyphenyl)methyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of (2,3-dimethoxyphenyl)methyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate (CID 25161561) is (2,3-dimethoxyphenyl)methyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for (2,3-dimethoxyphenyl)methyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for (2,3-dimethoxyphenyl)methyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate is COc1cccc(COC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)c1OC.
What is the InChIKey of (2,3-dimethoxyphenyl)methyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate?
The InChIKey is RLQVEROYQXWWBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO7S/c1-26-18-5-3-4-14(19(18)27-2)13-29-20(23)16-12-15(6-7-17(16)21)30(24,25)22-8-10-28-11-9-22/h3-7,12H,8-11,13H2,1-2H3.
What are the key properties of (2,3-dimethoxyphenyl)methyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate?
(2,3-dimethoxyphenyl)methyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate has a molecular weight of 455.92 g/mol, XLogP of 2.74, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethoxyphenyl)methyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 25161561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).