methyl 4-amino-2-morpholin-4-ylsulfonylbenzoate

C12H16N2O5S — CID 102930731

IUPACmethyl 4-amino-2-morpholin-4-ylsulfonylbenzoate
SMILESCOC(=O)c1ccc(N)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C12H16N2O5S/c1-18-12(15)10-3-2-9(13)8-11(10)20(16,17)14-4-6-19-7-5-14/h2-3,8H,4-7,13H2,1H3
InChIKeyYNLRPCRHGNNOMR-UHFFFAOYSA-N
MW300.34 g/mol
LogP0.08
Rot. Bonds3

About methyl 4-amino-2-morpholin-4-ylsulfonylbenzoate

methyl 4-amino-2-morpholin-4-ylsulfonylbenzoate (PubChem CID 102930731) has the molecular formula C12H16N2O5S and a molecular weight of 300.34 g/mol. Its IUPAC name is methyl 4-amino-2-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Namemethyl 4-amino-2-morpholin-4-ylsulfonylbenzoate
PubChem CID102930731
Molecular FormulaC12H16N2O5S
Molecular Weight300.34 g/mol
Exact Mass300.08
IUPAC Namemethyl 4-amino-2-morpholin-4-ylsulfonylbenzoate
SMILESCOC(=O)c1ccc(N)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C12H16N2O5S/c1-18-12(15)10-3-2-9(13)8-11(10)20(16,17)14-4-6-19-7-5-14/h2-3,8H,4-7,13H2,1H3
InChIKeyYNLRPCRHGNNOMR-UHFFFAOYSA-N
XLogP0.08
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 50.08
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 4-amino-2-(1,4-oxazepan-4-ylsulfonyl)benzoate
CID 102931216
methyl 4-amino-2-[(3R)-3-methylmorpholin-4-yl]sulfonylbenzoate
CID 106773732
4-amino-2-(1,4-oxazepan-4-ylsulfonyl)benzoic acid
CID 102931217
methyl 4-amino-2-(3-hydroxy-3-methylazetidin-1-yl)sulfonylbenzoate
CID 107212697
methyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate
CID 779059
methyl 4-amino-2-(2-methylthiomorpholin-4-yl)sulfonylbenzoate
CID 102931705
methyl 4-chloro-3-morpholin-4-ylsulfonylbenzoate
CID 779077
methyl 5-amino-2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonylbenzoate
CID 107213225
methyl 2-ethoxy-4-morpholin-4-ylsulfonylbenzoate
CID 68873927
4-amino-2-(2,2-dimethylmorpholin-4-yl)sulfonylbenzoic acid
CID 102931001
dimethyl 2-[4-(methylamino)piperidin-1-yl]sulfonylbenzene-1,4-dicarboxylate;hydrochloride
CID 119979827
methyl 5-amino-2-(3-hydroxy-3-methylpyrrolidin-1-yl)sulfonylbenzoate
CID 103355097

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-2-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of methyl 4-amino-2-morpholin-4-ylsulfonylbenzoate (CID 102930731) is methyl 4-amino-2-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for methyl 4-amino-2-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for methyl 4-amino-2-morpholin-4-ylsulfonylbenzoate is COC(=O)c1ccc(N)cc1S(=O)(=O)N1CCOCC1.
What is the InChIKey of methyl 4-amino-2-morpholin-4-ylsulfonylbenzoate?
The InChIKey is YNLRPCRHGNNOMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5S/c1-18-12(15)10-3-2-9(13)8-11(10)20(16,17)14-4-6-19-7-5-14/h2-3,8H,4-7,13H2,1H3.
What are the key properties of methyl 4-amino-2-morpholin-4-ylsulfonylbenzoate?
methyl 4-amino-2-morpholin-4-ylsulfonylbenzoate has a molecular weight of 300.34 g/mol, XLogP of 0.08, 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-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 102930731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).