3-[(2-morpholin-4-ylethylsulfonyloxymethylamino)methyl]benzoic acid

C15H22N2O6S — CID 174860826

IUPAC3-[(2-morpholin-4-ylethylsulfonyloxymethylamino)methyl]benzoic acid
SMILESO=C(O)c1cccc(CNCOS(=O)(=O)CCN2CCOCC2)c1
InChIInChI=1S/C15H22N2O6S/c18-15(19)14-3-1-2-13(10-14)11-16-12-23-24(20,21)9-6-17-4-7-22-8-5-17/h1-3,10,16H,4-9,11-12H2,(H,18,19)
InChIKeyNEOHRBVNRCCSJI-UHFFFAOYSA-N
MW358.42 g/mol
LogP0.11
Rot. Bonds9

About 3-[(2-morpholin-4-ylethylsulfonyloxymethylamino)methyl]benzoic acid

3-[(2-morpholin-4-ylethylsulfonyloxymethylamino)methyl]benzoic acid (PubChem CID 174860826) has the molecular formula C15H22N2O6S and a molecular weight of 358.42 g/mol. Its IUPAC name is 3-[(2-morpholin-4-ylethylsulfonyloxymethylamino)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(2-morpholin-4-ylethylsulfonyloxymethylamino)methyl]benzoic acid
PubChem CID174860826
Molecular FormulaC15H22N2O6S
Molecular Weight358.42 g/mol
Exact Mass358.12
IUPAC Name3-[(2-morpholin-4-ylethylsulfonyloxymethylamino)methyl]benzoic acid
SMILESO=C(O)c1cccc(CNCOS(=O)(=O)CCN2CCOCC2)c1
InChIInChI=1S/C15H22N2O6S/c18-15(19)14-3-1-2-13(10-14)11-16-12-23-24(20,21)9-6-17-4-7-22-8-5-17/h1-3,10,16H,4-9,11-12H2,(H,18,19)
InChIKeyNEOHRBVNRCCSJI-UHFFFAOYSA-N
XLogP0.11
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

3-[(morpholin-4-ylamino)methyl]benzoic acid
CID 103261048
3-[[(2-morpholin-4-ylphenyl)methylamino]methyl]benzoic acid
CID 120509971
3-[[3-(4-benzylpiperazin-1-yl)propylamino]methyl]benzoic acid
CID 122030247
N-[(3-methylphenyl)methyl]-3-morpholin-4-ylpropan-1-amine;oxalic acid
CID 17053091
3-[[2-(oxan-4-yl)ethylamino]methyl]benzoic acid
CID 115221817
3-[[(3,3-dimethylmorpholine-4-carbonyl)amino]methyl]benzoic acid
CID 61428498
3-(oxan-4-ylmethylsulfamoylmethyl)benzoic acid
CID 63713772
4-[(2-morpholin-4-ylethylamino)methyl]benzoic acid;dihydrochloride
CID 17159786
3-[[3-(morpholine-4-carbonyl)anilino]methyl]benzoic acid
CID 122029654
3-[(1-morpholin-4-ylsulfonylpyrrolidin-3-yl)methyl]benzoic acid
CID 56886483
3-[[(3S)-1-morpholin-4-ylsulfonylpyrrolidin-3-yl]methyl]benzoic acid
CID 95710589
3-[[[2-(cyclopropylamino)-2-oxoethyl]amino]methyl]benzoic acid
CID 103239145

Frequently Asked Questions

What is the IUPAC name of 3-[(2-morpholin-4-ylethylsulfonyloxymethylamino)methyl]benzoic acid?
The IUPAC name of 3-[(2-morpholin-4-ylethylsulfonyloxymethylamino)methyl]benzoic acid (CID 174860826) is 3-[(2-morpholin-4-ylethylsulfonyloxymethylamino)methyl]benzoic acid.
What is the SMILES notation for 3-[(2-morpholin-4-ylethylsulfonyloxymethylamino)methyl]benzoic acid?
The canonical SMILES for 3-[(2-morpholin-4-ylethylsulfonyloxymethylamino)methyl]benzoic acid is O=C(O)c1cccc(CNCOS(=O)(=O)CCN2CCOCC2)c1.
What is the InChIKey of 3-[(2-morpholin-4-ylethylsulfonyloxymethylamino)methyl]benzoic acid?
The InChIKey is NEOHRBVNRCCSJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O6S/c18-15(19)14-3-1-2-13(10-14)11-16-12-23-24(20,21)9-6-17-4-7-22-8-5-17/h1-3,10,16H,4-9,11-12H2,(H,18,19).
What are the key properties of 3-[(2-morpholin-4-ylethylsulfonyloxymethylamino)methyl]benzoic acid?
3-[(2-morpholin-4-ylethylsulfonyloxymethylamino)methyl]benzoic acid has a molecular weight of 358.42 g/mol, XLogP of 0.11, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-morpholin-4-ylethylsulfonyloxymethylamino)methyl]benzoic acid is sourced from PubChem (CID 174860826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).