methyl 4-chloro-3-[(2S,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]sulfonylbenzoate

C14H18ClNO6S — CID 97094800

IUPACmethyl 4-chloro-3-[(2S,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccc(Cl)c(S(=O)(=O)N2C[C@@H](CO)OC[C@H]2C)c1
InChIInChI=1S/C14H18ClNO6S/c1-9-8-22-11(7-17)6-16(9)23(19,20)13-5-10(14(18)21-2)3-4-12(13)15/h3-5,9,11,17H,6-8H2,1-2H3/t9-,11+/m1/s1
InChIKeyDXPADYWMRJMCBY-KOLCDFICSA-N
MW363.82 g/mol
LogP0.90
Rot. Bonds4

About methyl 4-chloro-3-[(2S,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]sulfonylbenzoate

methyl 4-chloro-3-[(2S,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]sulfonylbenzoate (PubChem CID 97094800) has the molecular formula C14H18ClNO6S and a molecular weight of 363.82 g/mol. Its IUPAC name is methyl 4-chloro-3-[(2S,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[(2S,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]sulfonylbenzoate
PubChem CID97094800
Molecular FormulaC14H18ClNO6S
Molecular Weight363.82 g/mol
Exact Mass363.05
IUPAC Namemethyl 4-chloro-3-[(2S,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccc(Cl)c(S(=O)(=O)N2C[C@@H](CO)OC[C@H]2C)c1
InChIInChI=1S/C14H18ClNO6S/c1-9-8-22-11(7-17)6-16(9)23(19,20)13-5-10(14(18)21-2)3-4-12(13)15/h3-5,9,11,17H,6-8H2,1-2H3/t9-,11+/m1/s1
InChIKeyDXPADYWMRJMCBY-KOLCDFICSA-N
XLogP0.90
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.82
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-chloro-3-[(2S,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]sulfonylbenzoate with MolForge

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Related Compounds

[4-(2,5-dichlorophenyl)sulfonyl-5-methylmorpholin-2-yl]methanol
CID 81218776
4-chloro-3-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]sulfonylbenzonitrile
CID 81194735
methyl 4-chloro-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoate
CID 66261324
[4-(3-chloro-2-fluorophenyl)sulfonyl-5-methylmorpholin-2-yl]methanol
CID 81219427
methyl 3-amino-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzoate
CID 81219672
[4-(2-amino-4-methoxyphenyl)sulfonyl-5-methylmorpholin-2-yl]methanol
CID 81195535
methyl 4-chloro-3-morpholin-4-ylsulfonylbenzoate
CID 779077
methyl 4-chloro-3-(2-ethylpiperidin-1-yl)sulfonylbenzoate
CID 85496512
[4-(5-bromo-2-methylphenyl)sulfonyl-5-methylmorpholin-2-yl]methanol
CID 81219098
[4-(5-amino-2-bromophenyl)sulfonyl-5-methylmorpholin-2-yl]methanol
CID 81205329
1-(2-chloro-4-methoxycarbonylphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid
CID 122104267
[4-(4-ethylphenyl)sulfonyl-5-methylmorpholin-2-yl]methanol
CID 81219341

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[(2S,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]sulfonylbenzoate?
The IUPAC name of methyl 4-chloro-3-[(2S,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]sulfonylbenzoate (CID 97094800) is methyl 4-chloro-3-[(2S,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]sulfonylbenzoate.
What is the SMILES notation for methyl 4-chloro-3-[(2S,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]sulfonylbenzoate?
The canonical SMILES for methyl 4-chloro-3-[(2S,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]sulfonylbenzoate is COC(=O)c1ccc(Cl)c(S(=O)(=O)N2C[C@@H](CO)OC[C@H]2C)c1.
What is the InChIKey of methyl 4-chloro-3-[(2S,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]sulfonylbenzoate?
The InChIKey is DXPADYWMRJMCBY-KOLCDFICSA-N. The full InChI is InChI=1S/C14H18ClNO6S/c1-9-8-22-11(7-17)6-16(9)23(19,20)13-5-10(14(18)21-2)3-4-12(13)15/h3-5,9,11,17H,6-8H2,1-2H3/t9-,11+/m1/s1.
What are the key properties of methyl 4-chloro-3-[(2S,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]sulfonylbenzoate?
methyl 4-chloro-3-[(2S,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]sulfonylbenzoate has a molecular weight of 363.82 g/mol, XLogP of 0.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[(2S,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]sulfonylbenzoate is sourced from PubChem (CID 97094800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).