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

C14H23ClN2O4S — CID 119306134

IUPAC(2S)-2-amino-N-methyl-N-[3-(3-methylsulfonylphenoxy)propyl]propanamide;hydrochloride
SMILESC[C@H](N)C(=O)N(C)CCCOc1cccc(S(C)(=O)=O)c1.Cl
InChIInChI=1S/C14H22N2O4S.ClH/c1-11(15)14(17)16(2)8-5-9-20-12-6-4-7-13(10-12)21(3,18)19;/h4,6-7,10-11H,5,8-9,15H2,1-3H3;1H/t11-;/m0./s1
InChIKeyYADMMDFYJVXKKM-MERQFXBCSA-N
MW350.87 g/mol
LogP1.09
Rot. Bonds7

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

(2S)-2-amino-N-methyl-N-[3-(3-methylsulfonylphenoxy)propyl]propanamide;hydrochloride (PubChem CID 119306134) 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-(3-methylsulfonylphenoxy)propyl]propanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-methyl-N-[3-(3-methylsulfonylphenoxy)propyl]propanamide;hydrochloride
PubChem CID119306134
Molecular FormulaC14H23ClN2O4S
Molecular Weight350.87 g/mol
Exact Mass350.11
IUPAC Name(2S)-2-amino-N-methyl-N-[3-(3-methylsulfonylphenoxy)propyl]propanamide;hydrochloride
SMILESC[C@H](N)C(=O)N(C)CCCOc1cccc(S(C)(=O)=O)c1.Cl
InChIInChI=1S/C14H22N2O4S.ClH/c1-11(15)14(17)16(2)8-5-9-20-12-6-4-7-13(10-12)21(3,18)19;/h4,6-7,10-11H,5,8-9,15H2,1-3H3;1H/t11-;/m0./s1
InChIKeyYADMMDFYJVXKKM-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

(2S)-2-amino-N,4-dimethyl-N-[3-(3-methylsulfonylphenoxy)propyl]pentanamide;hydrochloride
CID 119753772
(2S)-2-amino-N-methyl-N-[3-(4-methylsulfonylphenoxy)propyl]propanamide;hydrochloride
CID 119306168
N,3-dimethyl-N-[3-(3-methylsulfonylphenoxy)propyl]butanamide
CID 49009562
3-amino-N-methyl-N-[3-(3-methylsulfonylphenoxy)propyl]-3-phenylpropanamide
CID 119950695
2-(4-aminophenyl)-N-methyl-N-[3-(3-methylsulfonylphenoxy)propyl]acetamide;hydrochloride
CID 119753730
3-amino-N-methyl-N-[3-(3-methylsulfonylphenoxy)propyl]cyclopentane-1-carboxamide;hydrochloride
CID 119753734
3-(3-methylsulfonylphenoxy)propanamide
CID 55149798
4-(3-methylsulfonylphenoxy)butan-1-ol
CID 43612928
3-amino-N-methyl-N-[3-(3-methylsulfonylphenoxy)propyl]cyclohexane-1-carboxamide;hydrochloride
CID 119753738
2-amino-N-methyl-4-methylsulfonyl-N-(3-phenoxypropyl)butanamide;hydrochloride
CID 119956686
2-amino-N-methyl-N-[3-(4-methylsulfonylphenoxy)propyl]pentanamide;hydrochloride
CID 119306190
2-amino-N,3-dimethyl-N-[3-(4-methylsulfonylphenoxy)propyl]pentanamide
CID 119753811

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-methyl-N-[3-(3-methylsulfonylphenoxy)propyl]propanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-methyl-N-[3-(3-methylsulfonylphenoxy)propyl]propanamide;hydrochloride (CID 119306134) is (2S)-2-amino-N-methyl-N-[3-(3-methylsulfonylphenoxy)propyl]propanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-methyl-N-[3-(3-methylsulfonylphenoxy)propyl]propanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-methyl-N-[3-(3-methylsulfonylphenoxy)propyl]propanamide;hydrochloride is C[C@H](N)C(=O)N(C)CCCOc1cccc(S(C)(=O)=O)c1.Cl.
What is the InChIKey of (2S)-2-amino-N-methyl-N-[3-(3-methylsulfonylphenoxy)propyl]propanamide;hydrochloride?
The InChIKey is YADMMDFYJVXKKM-MERQFXBCSA-N. The full InChI is InChI=1S/C14H22N2O4S.ClH/c1-11(15)14(17)16(2)8-5-9-20-12-6-4-7-13(10-12)21(3,18)19;/h4,6-7,10-11H,5,8-9,15H2,1-3H3;1H/t11-;/m0./s1.
What are the key properties of (2S)-2-amino-N-methyl-N-[3-(3-methylsulfonylphenoxy)propyl]propanamide;hydrochloride?
(2S)-2-amino-N-methyl-N-[3-(3-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-(3-methylsulfonylphenoxy)propyl]propanamide;hydrochloride is sourced from PubChem (CID 119306134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).