(2S)-2-amino-N-methyl-N-[3-(4-methylsulfonylphenoxy)propyl]propanamide;hydrochloride

C14H23ClN2O4S — CID 119306168

IUPAC(2S)-2-amino-N-methyl-N-[3-(4-methylsulfonylphenoxy)propyl]propanamide;hydrochloride
SMILESC[C@H](N)C(=O)N(C)CCCOc1ccc(S(C)(=O)=O)cc1.Cl
InChIInChI=1S/C14H22N2O4S.ClH/c1-11(15)14(17)16(2)9-4-10-20-12-5-7-13(8-6-12)21(3,18)19;/h5-8,11H,4,9-10,15H2,1-3H3;1H/t11-;/m0./s1
InChIKeyVNMDZSMMJCYOOI-MERQFXBCSA-N
MW350.87 g/mol
LogP1.09
Rot. Bonds7

About (2S)-2-amino-N-methyl-N-[3-(4-methylsulfonylphenoxy)propyl]propanamide;hydrochloride

(2S)-2-amino-N-methyl-N-[3-(4-methylsulfonylphenoxy)propyl]propanamide;hydrochloride (PubChem CID 119306168) has the molecular formula C14H23ClN2O4S and a molecular weight of 350.87 g/mol. Its IUPAC name is (2S)-2-amino-N-methyl-N-[3-(4-methylsulfonylphenoxy)propyl]propanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-methyl-N-[3-(4-methylsulfonylphenoxy)propyl]propanamide;hydrochloride
PubChem CID119306168
Molecular FormulaC14H23ClN2O4S
Molecular Weight350.87 g/mol
Exact Mass350.11
IUPAC Name(2S)-2-amino-N-methyl-N-[3-(4-methylsulfonylphenoxy)propyl]propanamide;hydrochloride
SMILESC[C@H](N)C(=O)N(C)CCCOc1ccc(S(C)(=O)=O)cc1.Cl
InChIInChI=1S/C14H22N2O4S.ClH/c1-11(15)14(17)16(2)9-4-10-20-12-5-7-13(8-6-12)21(3,18)19;/h5-8,11H,4,9-10,15H2,1-3H3;1H/t11-;/m0./s1
InChIKeyVNMDZSMMJCYOOI-MERQFXBCSA-N
XLogP1.09
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.87
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N,3-dimethyl-N-[3-(4-methylsulfonylphenoxy)propyl]pentanamide
CID 119753811
2-amino-N-methyl-N-[3-(4-methylsulfonylphenoxy)propyl]pentanamide;hydrochloride
CID 119306190
(2S)-2-amino-N-methyl-N-[3-(3-methylsulfonylphenoxy)propyl]propanamide;hydrochloride
CID 119306134
2-amino-N-methyl-N-[3-(4-methylsulfonylphenoxy)propyl]-2-phenylacetamide
CID 119306189
4-amino-N-methyl-N-[3-(4-methylsulfonylphenoxy)propyl]butanamide
CID 119306199
5-amino-N,2-dimethyl-N-[3-(4-methylsulfonylphenoxy)propyl]benzamide;hydrochloride
CID 120626191
2-amino-N-methyl-N-[2-(4-methylphenoxy)ethyl]propanamide
CID 54869918
2-amino-N-methyl-4-methylsulfonyl-N-(3-phenoxypropyl)butanamide;hydrochloride
CID 119956686
(2S)-2-amino-N,4-dimethyl-N-[3-(3-methylsulfonylphenoxy)propyl]pentanamide;hydrochloride
CID 119753772
(2R)-2-amino-N-[2-(4-fluorophenoxy)ethyl]-N-methylpropanamide
CID 54995498
2-(2-aminoethyl)-N-methyl-N-[3-(4-methylsulfonylphenoxy)propyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 120626193
2-[methyl-[3-(4-methylsulfonylphenoxy)propyl]amino]acetic acid
CID 119134958

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-methyl-N-[3-(4-methylsulfonylphenoxy)propyl]propanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-methyl-N-[3-(4-methylsulfonylphenoxy)propyl]propanamide;hydrochloride (CID 119306168) is (2S)-2-amino-N-methyl-N-[3-(4-methylsulfonylphenoxy)propyl]propanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-methyl-N-[3-(4-methylsulfonylphenoxy)propyl]propanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-methyl-N-[3-(4-methylsulfonylphenoxy)propyl]propanamide;hydrochloride is C[C@H](N)C(=O)N(C)CCCOc1ccc(S(C)(=O)=O)cc1.Cl.
What is the InChIKey of (2S)-2-amino-N-methyl-N-[3-(4-methylsulfonylphenoxy)propyl]propanamide;hydrochloride?
The InChIKey is VNMDZSMMJCYOOI-MERQFXBCSA-N. The full InChI is InChI=1S/C14H22N2O4S.ClH/c1-11(15)14(17)16(2)9-4-10-20-12-5-7-13(8-6-12)21(3,18)19;/h5-8,11H,4,9-10,15H2,1-3H3;1H/t11-;/m0./s1.
What are the key properties of (2S)-2-amino-N-methyl-N-[3-(4-methylsulfonylphenoxy)propyl]propanamide;hydrochloride?
(2S)-2-amino-N-methyl-N-[3-(4-methylsulfonylphenoxy)propyl]propanamide;hydrochloride has a molecular weight of 350.87 g/mol, XLogP of 1.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-methyl-N-[3-(4-methylsulfonylphenoxy)propyl]propanamide;hydrochloride is sourced from PubChem (CID 119306168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).