(5-acetyl-2-methoxyphenyl)methyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate

C21H22ClNO7S — CID 3513631

IUPAC(5-acetyl-2-methoxyphenyl)methyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate
SMILESCOc1ccc(C(C)=O)cc1COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl
InChIInChI=1S/C21H22ClNO7S/c1-14(24)15-3-6-20(28-2)16(11-15)13-30-21(25)18-12-17(4-5-19(18)22)31(26,27)23-7-9-29-10-8-23/h3-6,11-12H,7-10,13H2,1-2H3
InChIKeyFWQZAJRZRMNXEP-UHFFFAOYSA-N
MW467.93 g/mol
LogP2.93
Rot. Bonds7

About (5-acetyl-2-methoxyphenyl)methyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate

(5-acetyl-2-methoxyphenyl)methyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate (PubChem CID 3513631) has the molecular formula C21H22ClNO7S and a molecular weight of 467.93 g/mol. Its IUPAC name is (5-acetyl-2-methoxyphenyl)methyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name(5-acetyl-2-methoxyphenyl)methyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate
PubChem CID3513631
Molecular FormulaC21H22ClNO7S
Molecular Weight467.93 g/mol
Exact Mass467.08
IUPAC Name(5-acetyl-2-methoxyphenyl)methyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate
SMILESCOc1ccc(C(C)=O)cc1COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl
InChIInChI=1S/C21H22ClNO7S/c1-14(24)15-3-6-20(28-2)16(11-15)13-30-21(25)18-12-17(4-5-19(18)22)31(26,27)23-7-9-29-10-8-23/h3-6,11-12H,7-10,13H2,1-2H3
InChIKeyFWQZAJRZRMNXEP-UHFFFAOYSA-N
XLogP2.93
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.93
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(5-acetyl-2-methoxyphenyl)methyl 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
CID 2442739
(5-acetyl-2-methoxyphenyl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate
CID 2636169
(2-methoxy-5-methylphenyl)methyl 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate
CID 55384474
(5-acetyl-2-methoxyphenyl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 4666329
(4-methoxyphenyl)methyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate
CID 16578079
(2-methoxy-5-nitrophenyl)methyl 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate
CID 42983563
ethyl 2-chloro-5-[(2-methoxy-5-morpholin-4-ylsulfonylbenzoyl)amino]benzoate
CID 46764473
methyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate
CID 779059
(5-methyl-1,2-oxazol-3-yl)methyl 2-methoxy-5-morpholin-4-ylsulfonylbenzoate
CID 7644571
(2,6-dichlorophenyl)methyl 2,3-dimethoxy-5-morpholin-4-ylsulfonylbenzoate
CID 2448565
2-(4-methoxyphenyl)ethyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate
CID 2662285
(5-acetyl-2-methoxyphenyl)methyl 4-chloro-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 41117889

Frequently Asked Questions

What is the IUPAC name of (5-acetyl-2-methoxyphenyl)methyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of (5-acetyl-2-methoxyphenyl)methyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate (CID 3513631) is (5-acetyl-2-methoxyphenyl)methyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for (5-acetyl-2-methoxyphenyl)methyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for (5-acetyl-2-methoxyphenyl)methyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate is COc1ccc(C(C)=O)cc1COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl.
What is the InChIKey of (5-acetyl-2-methoxyphenyl)methyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate?
The InChIKey is FWQZAJRZRMNXEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO7S/c1-14(24)15-3-6-20(28-2)16(11-15)13-30-21(25)18-12-17(4-5-19(18)22)31(26,27)23-7-9-29-10-8-23/h3-6,11-12H,7-10,13H2,1-2H3.
What are the key properties of (5-acetyl-2-methoxyphenyl)methyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate?
(5-acetyl-2-methoxyphenyl)methyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate has a molecular weight of 467.93 g/mol, XLogP of 2.93, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetyl-2-methoxyphenyl)methyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 3513631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).