4-amino-2-[(3R)-3-methylmorpholin-4-yl]sulfonylbenzoic acid

C12H16N2O5S — CID 106773819

IUPAC4-amino-2-[(3R)-3-methylmorpholin-4-yl]sulfonylbenzoic acid
SMILESC[C@@H]1COCCN1S(=O)(=O)c1cc(N)ccc1C(=O)O
InChIInChI=1S/C12H16N2O5S/c1-8-7-19-5-4-14(8)20(17,18)11-6-9(13)2-3-10(11)12(15)16/h2-3,6,8H,4-5,7,13H2,1H3,(H,15,16)/t8-/m1/s1
InChIKeyPOTXLFXASGDVCS-MRVPVSSYSA-N
MW300.34 g/mol
LogP0.38
Rot. Bonds3

About 4-amino-2-[(3R)-3-methylmorpholin-4-yl]sulfonylbenzoic acid

4-amino-2-[(3R)-3-methylmorpholin-4-yl]sulfonylbenzoic acid (PubChem CID 106773819) has the molecular formula C12H16N2O5S and a molecular weight of 300.34 g/mol. Its IUPAC name is 4-amino-2-[(3R)-3-methylmorpholin-4-yl]sulfonylbenzoic acid.

Molecular Properties

Compound Name4-amino-2-[(3R)-3-methylmorpholin-4-yl]sulfonylbenzoic acid
PubChem CID106773819
Molecular FormulaC12H16N2O5S
Molecular Weight300.34 g/mol
Exact Mass300.08
IUPAC Name4-amino-2-[(3R)-3-methylmorpholin-4-yl]sulfonylbenzoic acid
SMILESC[C@@H]1COCCN1S(=O)(=O)c1cc(N)ccc1C(=O)O
InChIInChI=1S/C12H16N2O5S/c1-8-7-19-5-4-14(8)20(17,18)11-6-9(13)2-3-10(11)12(15)16/h2-3,6,8H,4-5,7,13H2,1H3,(H,15,16)/t8-/m1/s1
InChIKeyPOTXLFXASGDVCS-MRVPVSSYSA-N
XLogP0.38
TPSA109.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-amino-2-[(3R)-3-methylmorpholin-4-yl]sulfonylbenzoate
CID 106773732
3-bromo-4-[(3R)-3-methylmorpholin-4-yl]sulfonylaniline
CID 93111095
4-ethyl-3-[(3R)-3-methylmorpholin-4-yl]sulfonylaniline
CID 106773841
4-methoxy-3-(3-methylmorpholin-4-yl)sulfonylaniline
CID 43541753
4-amino-2-(2,3-dimethylpiperidin-1-yl)sulfonylbenzoic acid
CID 102931184
4-amino-2-(1,4-oxazepan-4-ylsulfonyl)benzoic acid
CID 102931217
4-bromo-3-(3-methylmorpholin-4-yl)sulfonylbenzoic acid
CID 43429186
5-[(3R)-3-methylmorpholin-4-yl]sulfonylfuran-2-carboxylic acid
CID 106773973
3,5-dibromo-4-[(3R)-3-methylmorpholin-4-yl]sulfonylaniline
CID 106773824
4-chloro-2-(3-methylmorpholin-4-yl)sulfonylaniline
CID 54888902
4-ethyl-3-(3-methylmorpholin-4-yl)sulfonylbenzoic acid
CID 43542006
5-[(3R)-3-methylmorpholin-4-yl]sulfonyl-1H-pyrazole-4-carboxylic acid
CID 93350476

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(3R)-3-methylmorpholin-4-yl]sulfonylbenzoic acid?
The IUPAC name of 4-amino-2-[(3R)-3-methylmorpholin-4-yl]sulfonylbenzoic acid (CID 106773819) is 4-amino-2-[(3R)-3-methylmorpholin-4-yl]sulfonylbenzoic acid.
What is the SMILES notation for 4-amino-2-[(3R)-3-methylmorpholin-4-yl]sulfonylbenzoic acid?
The canonical SMILES for 4-amino-2-[(3R)-3-methylmorpholin-4-yl]sulfonylbenzoic acid is C[C@@H]1COCCN1S(=O)(=O)c1cc(N)ccc1C(=O)O.
What is the InChIKey of 4-amino-2-[(3R)-3-methylmorpholin-4-yl]sulfonylbenzoic acid?
The InChIKey is POTXLFXASGDVCS-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H16N2O5S/c1-8-7-19-5-4-14(8)20(17,18)11-6-9(13)2-3-10(11)12(15)16/h2-3,6,8H,4-5,7,13H2,1H3,(H,15,16)/t8-/m1/s1.
What are the key properties of 4-amino-2-[(3R)-3-methylmorpholin-4-yl]sulfonylbenzoic acid?
4-amino-2-[(3R)-3-methylmorpholin-4-yl]sulfonylbenzoic acid has a molecular weight of 300.34 g/mol, XLogP of 0.38, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(3R)-3-methylmorpholin-4-yl]sulfonylbenzoic acid is sourced from PubChem (CID 106773819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).