methyl 4-amino-2-[(3R)-3-methylmorpholin-4-yl]sulfonylbenzoate

C13H18N2O5S — CID 106773732

IUPACmethyl 4-amino-2-[(3R)-3-methylmorpholin-4-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccc(N)cc1S(=O)(=O)N1CCOC[C@H]1C
InChIInChI=1S/C13H18N2O5S/c1-9-8-20-6-5-15(9)21(17,18)12-7-10(14)3-4-11(12)13(16)19-2/h3-4,7,9H,5-6,8,14H2,1-2H3/t9-/m1/s1
InChIKeyRILLBHXNXLNKPH-SECBINFHSA-N
MW314.36 g/mol
LogP0.46
Rot. Bonds3

About methyl 4-amino-2-[(3R)-3-methylmorpholin-4-yl]sulfonylbenzoate

methyl 4-amino-2-[(3R)-3-methylmorpholin-4-yl]sulfonylbenzoate (PubChem CID 106773732) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is methyl 4-amino-2-[(3R)-3-methylmorpholin-4-yl]sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 4-amino-2-[(3R)-3-methylmorpholin-4-yl]sulfonylbenzoate
PubChem CID106773732
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Namemethyl 4-amino-2-[(3R)-3-methylmorpholin-4-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccc(N)cc1S(=O)(=O)N1CCOC[C@H]1C
InChIInChI=1S/C13H18N2O5S/c1-9-8-20-6-5-15(9)21(17,18)12-7-10(14)3-4-11(12)13(16)19-2/h3-4,7,9H,5-6,8,14H2,1-2H3/t9-/m1/s1
InChIKeyRILLBHXNXLNKPH-SECBINFHSA-N
XLogP0.46
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-amino-2-[(3R)-3-methylmorpholin-4-yl]sulfonylbenzoic acid
CID 106773819
4-methoxy-3-(3-methylmorpholin-4-yl)sulfonylaniline
CID 43541753
methyl 4-amino-2-morpholin-4-ylsulfonylbenzoate
CID 102930731
4-ethyl-3-[(3R)-3-methylmorpholin-4-yl]sulfonylaniline
CID 106773841
methyl 4-amino-2-(1,4-oxazepan-4-ylsulfonyl)benzoate
CID 102931216
3-bromo-4-[(3R)-3-methylmorpholin-4-yl]sulfonylaniline
CID 93111095
methyl 3-[(3R)-3-methylmorpholin-4-yl]sulfonylthiophene-2-carboxylate
CID 94113436
methyl 4-amino-2-(3-hydroxy-3-methylazetidin-1-yl)sulfonylbenzoate
CID 107212697
methyl 4-amino-2-(2-methylthiomorpholin-4-yl)sulfonylbenzoate
CID 102931705
4-chloro-2-(3-methylmorpholin-4-yl)sulfonylaniline
CID 54888902
methyl 2-[(2R,5S)-2,5-dimethylmorpholin-4-yl]sulfonyl-4-fluorobenzoate
CID 98753988
2,4-difluoro-5-(3-methylmorpholin-4-yl)sulfonylaniline
CID 43541752

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-2-[(3R)-3-methylmorpholin-4-yl]sulfonylbenzoate?
The IUPAC name of methyl 4-amino-2-[(3R)-3-methylmorpholin-4-yl]sulfonylbenzoate (CID 106773732) is methyl 4-amino-2-[(3R)-3-methylmorpholin-4-yl]sulfonylbenzoate.
What is the SMILES notation for methyl 4-amino-2-[(3R)-3-methylmorpholin-4-yl]sulfonylbenzoate?
The canonical SMILES for methyl 4-amino-2-[(3R)-3-methylmorpholin-4-yl]sulfonylbenzoate is COC(=O)c1ccc(N)cc1S(=O)(=O)N1CCOC[C@H]1C.
What is the InChIKey of methyl 4-amino-2-[(3R)-3-methylmorpholin-4-yl]sulfonylbenzoate?
The InChIKey is RILLBHXNXLNKPH-SECBINFHSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-9-8-20-6-5-15(9)21(17,18)12-7-10(14)3-4-11(12)13(16)19-2/h3-4,7,9H,5-6,8,14H2,1-2H3/t9-/m1/s1.
What are the key properties of methyl 4-amino-2-[(3R)-3-methylmorpholin-4-yl]sulfonylbenzoate?
methyl 4-amino-2-[(3R)-3-methylmorpholin-4-yl]sulfonylbenzoate has a molecular weight of 314.36 g/mol, XLogP of 0.46, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-2-[(3R)-3-methylmorpholin-4-yl]sulfonylbenzoate is sourced from PubChem (CID 106773732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).