methyl 4-chloro-3-morpholin-4-ylsulfonylbenzoate

C12H14ClNO5S — CID 779077

IUPACmethyl 4-chloro-3-morpholin-4-ylsulfonylbenzoate
SMILESCOC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C12H14ClNO5S/c1-18-12(15)9-2-3-10(13)11(8-9)20(16,17)14-4-6-19-7-5-14/h2-3,8H,4-7H2,1H3
InChIKeyBBUJYJLXXUEWEX-UHFFFAOYSA-N
MW319.77 g/mol
LogP1.15
Rot. Bonds3

About methyl 4-chloro-3-morpholin-4-ylsulfonylbenzoate

methyl 4-chloro-3-morpholin-4-ylsulfonylbenzoate (PubChem CID 779077) has the molecular formula C12H14ClNO5S and a molecular weight of 319.77 g/mol. Its IUPAC name is methyl 4-chloro-3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-morpholin-4-ylsulfonylbenzoate
PubChem CID779077
Molecular FormulaC12H14ClNO5S
Molecular Weight319.77 g/mol
Exact Mass319.03
IUPAC Namemethyl 4-chloro-3-morpholin-4-ylsulfonylbenzoate
SMILESCOC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C12H14ClNO5S/c1-18-12(15)9-2-3-10(13)11(8-9)20(16,17)14-4-6-19-7-5-14/h2-3,8H,4-7H2,1H3
InChIKeyBBUJYJLXXUEWEX-UHFFFAOYSA-N
XLogP1.15
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.77
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-methoxyphenyl) 4-chloro-3-morpholin-4-ylsulfonylbenzoate
CID 42993326
(2-amino-2-oxoethyl) 4-chloro-3-morpholin-4-ylsulfonylbenzoate
CID 7667130
4-chloro-N,N-dimethyl-3-morpholin-4-ylsulfonylbenzamide
CID 1092795
(4-chloro-3-morpholin-4-ylsulfonylphenyl)-morpholin-4-ylmethanone
CID 1087746
(4-bromophenyl) 4-chloro-3-morpholin-4-ylsulfonylbenzoate
CID 1124157
[2-(2-methylpropylamino)-2-oxoethyl] 4-chloro-3-morpholin-4-ylsulfonylbenzoate
CID 7667112
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 4-chloro-3-morpholin-4-ylsulfonylbenzoate
CID 9416375
methyl 4-chloro-3-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]sulfonylbenzoate
CID 30872303
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 4-chloro-3-morpholin-4-ylsulfonylbenzoate
CID 7667091
methyl 4-chloro-3-[4-[methyl(methylsulfonyl)amino]piperidin-1-yl]sulfonylbenzoate
CID 47080515
(4-methoxycarbonylphenyl) 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 2634024
(4-methoxycarbonylphenyl) 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
CID 3920554

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of methyl 4-chloro-3-morpholin-4-ylsulfonylbenzoate (CID 779077) is methyl 4-chloro-3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for methyl 4-chloro-3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for methyl 4-chloro-3-morpholin-4-ylsulfonylbenzoate is COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of methyl 4-chloro-3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is BBUJYJLXXUEWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO5S/c1-18-12(15)9-2-3-10(13)11(8-9)20(16,17)14-4-6-19-7-5-14/h2-3,8H,4-7H2,1H3.
What are the key properties of methyl 4-chloro-3-morpholin-4-ylsulfonylbenzoate?
methyl 4-chloro-3-morpholin-4-ylsulfonylbenzoate has a molecular weight of 319.77 g/mol, XLogP of 1.15, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 779077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).