methyl 4-(3-amino-4-methylphenyl)sulfonylmorpholine-2-carboxylate

C13H18N2O5S — CID 115533508

IUPACmethyl 4-(3-amino-4-methylphenyl)sulfonylmorpholine-2-carboxylate
SMILESCOC(=O)C1CN(S(=O)(=O)c2ccc(C)c(N)c2)CCO1
InChIInChI=1S/C13H18N2O5S/c1-9-3-4-10(7-11(9)14)21(17,18)15-5-6-20-12(8-15)13(16)19-2/h3-4,7,12H,5-6,8,14H2,1-2H3
InChIKeyZWVLWRYJAXZAFL-UHFFFAOYSA-N
MW314.36 g/mol
LogP0.14
Rot. Bonds3

About methyl 4-(3-amino-4-methylphenyl)sulfonylmorpholine-2-carboxylate

methyl 4-(3-amino-4-methylphenyl)sulfonylmorpholine-2-carboxylate (PubChem CID 115533508) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is methyl 4-(3-amino-4-methylphenyl)sulfonylmorpholine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3-amino-4-methylphenyl)sulfonylmorpholine-2-carboxylate
PubChem CID115533508
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Namemethyl 4-(3-amino-4-methylphenyl)sulfonylmorpholine-2-carboxylate
SMILESCOC(=O)C1CN(S(=O)(=O)c2ccc(C)c(N)c2)CCO1
InChIInChI=1S/C13H18N2O5S/c1-9-3-4-10(7-11(9)14)21(17,18)15-5-6-20-12(8-15)13(16)19-2/h3-4,7,12H,5-6,8,14H2,1-2H3
InChIKeyZWVLWRYJAXZAFL-UHFFFAOYSA-N
XLogP0.14
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 ≤ 50.14
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

methyl (2R)-4-(4-methylphenyl)sulfonylmorpholine-2-carboxylate
CID 171059500
methyl 4-(3,5-dimethylphenyl)sulfonylmorpholine-2-carboxylate
CID 115536259
2-methyl-5-(2-methylmorpholin-4-yl)sulfonylaniline
CID 43104694
methyl 4-(2-amino-6-methylphenyl)sulfonylmorpholine-2-carboxylate
CID 115533480
methyl 4-(3-chloro-4-fluorophenyl)sulfonylmorpholine-2-carboxylate
CID 78926104
methyl 4-(3-bromophenyl)sulfonylmorpholine-2-carboxylate
CID 78927097
2-methyl-5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline
CID 62987939
[4-(4-amino-3-methylphenyl)sulfonylmorpholin-2-yl]methanol
CID 81205844
1-(3-amino-4-methylphenyl)sulfonylpyrrolidin-3-ol
CID 62918017
methyl 4-[2-(2,5-dimethylphenyl)acetyl]morpholine-2-carboxylate
CID 78926667
methyl 4-(2,5-dimethylbenzoyl)morpholine-2-carboxylate
CID 78926875
methyl 2-[4-(3-methylphenyl)sulfonylmorpholin-2-yl]acetate
CID 79764305

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-amino-4-methylphenyl)sulfonylmorpholine-2-carboxylate?
The IUPAC name of methyl 4-(3-amino-4-methylphenyl)sulfonylmorpholine-2-carboxylate (CID 115533508) is methyl 4-(3-amino-4-methylphenyl)sulfonylmorpholine-2-carboxylate.
What is the SMILES notation for methyl 4-(3-amino-4-methylphenyl)sulfonylmorpholine-2-carboxylate?
The canonical SMILES for methyl 4-(3-amino-4-methylphenyl)sulfonylmorpholine-2-carboxylate is COC(=O)C1CN(S(=O)(=O)c2ccc(C)c(N)c2)CCO1.
What is the InChIKey of methyl 4-(3-amino-4-methylphenyl)sulfonylmorpholine-2-carboxylate?
The InChIKey is ZWVLWRYJAXZAFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-9-3-4-10(7-11(9)14)21(17,18)15-5-6-20-12(8-15)13(16)19-2/h3-4,7,12H,5-6,8,14H2,1-2H3.
What are the key properties of methyl 4-(3-amino-4-methylphenyl)sulfonylmorpholine-2-carboxylate?
methyl 4-(3-amino-4-methylphenyl)sulfonylmorpholine-2-carboxylate has a molecular weight of 314.36 g/mol, XLogP of 0.14, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-amino-4-methylphenyl)sulfonylmorpholine-2-carboxylate is sourced from PubChem (CID 115533508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).