(4-methylmorpholin-2-yl)methyl 2-chloro-5-methylsulfonylbenzoate

C14H18ClNO5S — CID 167944826

IUPAC(4-methylmorpholin-2-yl)methyl 2-chloro-5-methylsulfonylbenzoate
SMILESCN1CCOC(COC(=O)c2cc(S(C)(=O)=O)ccc2Cl)C1
InChIInChI=1S/C14H18ClNO5S/c1-16-5-6-20-10(8-16)9-21-14(17)12-7-11(22(2,18)19)3-4-13(12)15/h3-4,7,10H,5-6,8-9H2,1-2H3
InChIKeyXFTMZSRSLKCJDD-UHFFFAOYSA-N
MW347.82 g/mol
LogP1.23
Rot. Bonds4

About (4-methylmorpholin-2-yl)methyl 2-chloro-5-methylsulfonylbenzoate

(4-methylmorpholin-2-yl)methyl 2-chloro-5-methylsulfonylbenzoate (PubChem CID 167944826) has the molecular formula C14H18ClNO5S and a molecular weight of 347.82 g/mol. Its IUPAC name is (4-methylmorpholin-2-yl)methyl 2-chloro-5-methylsulfonylbenzoate.

Molecular Properties

Compound Name(4-methylmorpholin-2-yl)methyl 2-chloro-5-methylsulfonylbenzoate
PubChem CID167944826
Molecular FormulaC14H18ClNO5S
Molecular Weight347.82 g/mol
Exact Mass347.06
IUPAC Name(4-methylmorpholin-2-yl)methyl 2-chloro-5-methylsulfonylbenzoate
SMILESCN1CCOC(COC(=O)c2cc(S(C)(=O)=O)ccc2Cl)C1
InChIInChI=1S/C14H18ClNO5S/c1-16-5-6-20-10(8-16)9-21-14(17)12-7-11(22(2,18)19)3-4-13(12)15/h3-4,7,10H,5-6,8-9H2,1-2H3
InChIKeyXFTMZSRSLKCJDD-UHFFFAOYSA-N
XLogP1.23
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.82
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(4-methylmorpholin-2-yl)methyl 5-amino-2-chlorobenzoate
CID 79182901
(4-methylmorpholin-2-yl)methyl 4-amino-2-methylbenzoate
CID 79182043
(4-methylmorpholin-2-yl)methyl 5-amino-2-methoxybenzoate
CID 79182993
(4-methylmorpholin-2-yl)methyl 5-amino-2-methylpyridine-3-carboxylate
CID 79182560
2-chloro-4-[(4-methylmorpholin-2-yl)methylsulfonyl]benzoic acid
CID 107090402
(2-morpholin-4-yl-2-oxoethyl) 2-chloro-5-methylsulfonylbenzoate
CID 7466290
[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate
CID 2502975
4-chloro-3-[(4-methylmorpholin-2-yl)methylsulfonyl]aniline
CID 81201070
(4-methylmorpholin-2-yl)methyl 4-amino-3-methylbenzoate
CID 79182728
ethyl 5-amino-2-[(4-methylmorpholin-2-yl)methoxy]benzoate
CID 106955980
(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-chloro-5-methylsulfonylbenzoate
CID 46675193
1-[5-chloro-2-[(4-methylmorpholin-2-yl)methoxy]phenyl]ethanone
CID 79171911

Frequently Asked Questions

What is the IUPAC name of (4-methylmorpholin-2-yl)methyl 2-chloro-5-methylsulfonylbenzoate?
The IUPAC name of (4-methylmorpholin-2-yl)methyl 2-chloro-5-methylsulfonylbenzoate (CID 167944826) is (4-methylmorpholin-2-yl)methyl 2-chloro-5-methylsulfonylbenzoate.
What is the SMILES notation for (4-methylmorpholin-2-yl)methyl 2-chloro-5-methylsulfonylbenzoate?
The canonical SMILES for (4-methylmorpholin-2-yl)methyl 2-chloro-5-methylsulfonylbenzoate is CN1CCOC(COC(=O)c2cc(S(C)(=O)=O)ccc2Cl)C1.
What is the InChIKey of (4-methylmorpholin-2-yl)methyl 2-chloro-5-methylsulfonylbenzoate?
The InChIKey is XFTMZSRSLKCJDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO5S/c1-16-5-6-20-10(8-16)9-21-14(17)12-7-11(22(2,18)19)3-4-13(12)15/h3-4,7,10H,5-6,8-9H2,1-2H3.
What are the key properties of (4-methylmorpholin-2-yl)methyl 2-chloro-5-methylsulfonylbenzoate?
(4-methylmorpholin-2-yl)methyl 2-chloro-5-methylsulfonylbenzoate has a molecular weight of 347.82 g/mol, XLogP of 1.23, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylmorpholin-2-yl)methyl 2-chloro-5-methylsulfonylbenzoate is sourced from PubChem (CID 167944826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).