2-[[4-[(2,3-difluorophenyl)methyl]morpholin-2-yl]methyl-methylsulfonylamino]acetic acid;hydrochloride

C15H21ClF2N2O5S — CID 129008175

IUPAC2-[[4-[(2,3-difluorophenyl)methyl]morpholin-2-yl]methyl-methylsulfonylamino]acetic acid;hydrochloride
SMILESCS(=O)(=O)N(CC(=O)O)CC1CN(Cc2cccc(F)c2F)CCO1.Cl
InChIInChI=1S/C15H20F2N2O5S.ClH/c1-25(22,23)19(10-14(20)21)9-12-8-18(5-6-24-12)7-11-3-2-4-13(16)15(11)17;/h2-4,12H,5-10H2,1H3,(H,20,21);1H
InChIKeyCOHJZONCYUKVID-UHFFFAOYSA-N
MW414.86 g/mol
LogP0.93
Rot. Bonds7

About 2-[[4-[(2,3-difluorophenyl)methyl]morpholin-2-yl]methyl-methylsulfonylamino]acetic acid;hydrochloride

2-[[4-[(2,3-difluorophenyl)methyl]morpholin-2-yl]methyl-methylsulfonylamino]acetic acid;hydrochloride (PubChem CID 129008175) has the molecular formula C15H21ClF2N2O5S and a molecular weight of 414.86 g/mol. Its IUPAC name is 2-[[4-[(2,3-difluorophenyl)methyl]morpholin-2-yl]methyl-methylsulfonylamino]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[[4-[(2,3-difluorophenyl)methyl]morpholin-2-yl]methyl-methylsulfonylamino]acetic acid;hydrochloride
PubChem CID129008175
Molecular FormulaC15H21ClF2N2O5S
Molecular Weight414.86 g/mol
Exact Mass414.08
IUPAC Name2-[[4-[(2,3-difluorophenyl)methyl]morpholin-2-yl]methyl-methylsulfonylamino]acetic acid;hydrochloride
SMILESCS(=O)(=O)N(CC(=O)O)CC1CN(Cc2cccc(F)c2F)CCO1.Cl
InChIInChI=1S/C15H20F2N2O5S.ClH/c1-25(22,23)19(10-14(20)21)9-12-8-18(5-6-24-12)7-11-3-2-4-13(16)15(11)17;/h2-4,12H,5-10H2,1H3,(H,20,21);1H
InChIKeyCOHJZONCYUKVID-UHFFFAOYSA-N
XLogP0.93
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.86
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[4-[(2,3-difluorophenyl)methyl]morpholin-2-yl]methyl-methylsulfonylamino]acetic acid;hydrochloride with MolForge

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Related Compounds

2-[[(2R)-4-[(2,3-difluorophenyl)methyl]morpholin-2-yl]methyl-methylsulfonylamino]acetic acid
CID 129323451
2-[[4-[(4-tert-butylphenyl)methyl]morpholin-2-yl]methyl-methylsulfonylamino]acetic acid;hydrochloride
CID 129006567
2-fluoro-3-[(2-methylmorpholin-4-yl)methyl]benzoic acid
CID 107119326
2-[[(2S)-4-[2-(6-methyl-3-pyridinyl)acetyl]morpholin-2-yl]methyl-methylsulfonylamino]acetic acid
CID 129324664
2-[[(2S)-4-(1,5-dimethylpyrazole-3-carbonyl)morpholin-2-yl]methyl-methylsulfonylamino]acetic acid
CID 129468965
2-[[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]morpholin-2-yl]methyl-methylamino]acetic acid
CID 122043789
[4-[(2-fluorophenyl)methyl]morpholin-2-yl]methanol
CID 79832856
2-[[(2R)-4-(1H-indazole-3-carbonyl)morpholin-2-yl]methyl-methylsulfonylamino]acetic acid
CID 129325444
[3-[(2-ethylmorpholin-4-yl)methyl]-2-fluorophenyl]methanamine
CID 107113113
2-[[4-(cyclohexanecarbonyl)morpholin-2-yl]methyl-methylsulfonylamino]acetic acid
CID 129008288
2-[[4-[2-(2-fluorophenyl)acetyl]morpholin-2-yl]methyl-methylamino]acetic acid
CID 128966246
2-[[4-[(2-cyclopentyloxyphenyl)methyl]morpholin-2-yl]methyl-methylamino]acetic acid
CID 122043587

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2,3-difluorophenyl)methyl]morpholin-2-yl]methyl-methylsulfonylamino]acetic acid;hydrochloride?
The IUPAC name of 2-[[4-[(2,3-difluorophenyl)methyl]morpholin-2-yl]methyl-methylsulfonylamino]acetic acid;hydrochloride (CID 129008175) is 2-[[4-[(2,3-difluorophenyl)methyl]morpholin-2-yl]methyl-methylsulfonylamino]acetic acid;hydrochloride.
What is the SMILES notation for 2-[[4-[(2,3-difluorophenyl)methyl]morpholin-2-yl]methyl-methylsulfonylamino]acetic acid;hydrochloride?
The canonical SMILES for 2-[[4-[(2,3-difluorophenyl)methyl]morpholin-2-yl]methyl-methylsulfonylamino]acetic acid;hydrochloride is CS(=O)(=O)N(CC(=O)O)CC1CN(Cc2cccc(F)c2F)CCO1.Cl.
What is the InChIKey of 2-[[4-[(2,3-difluorophenyl)methyl]morpholin-2-yl]methyl-methylsulfonylamino]acetic acid;hydrochloride?
The InChIKey is COHJZONCYUKVID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2N2O5S.ClH/c1-25(22,23)19(10-14(20)21)9-12-8-18(5-6-24-12)7-11-3-2-4-13(16)15(11)17;/h2-4,12H,5-10H2,1H3,(H,20,21);1H.
What are the key properties of 2-[[4-[(2,3-difluorophenyl)methyl]morpholin-2-yl]methyl-methylsulfonylamino]acetic acid;hydrochloride?
2-[[4-[(2,3-difluorophenyl)methyl]morpholin-2-yl]methyl-methylsulfonylamino]acetic acid;hydrochloride has a molecular weight of 414.86 g/mol, XLogP of 0.93, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2,3-difluorophenyl)methyl]morpholin-2-yl]methyl-methylsulfonylamino]acetic acid;hydrochloride is sourced from PubChem (CID 129008175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).