3-amino-2-methyl-N-[[2-(methylsulfonylmethyl)phenyl]methyl]-3-phenylpropanamide;hydrochloride

C19H25ClN2O3S — CID 119808558

IUPAC3-amino-2-methyl-N-[[2-(methylsulfonylmethyl)phenyl]methyl]-3-phenylpropanamide;hydrochloride
SMILESCC(C(=O)NCc1ccccc1CS(C)(=O)=O)C(N)c1ccccc1.Cl
InChIInChI=1S/C19H24N2O3S.ClH/c1-14(18(20)15-8-4-3-5-9-15)19(22)21-12-16-10-6-7-11-17(16)13-25(2,23)24;/h3-11,14,18H,12-13,20H2,1-2H3,(H,21,22);1H
InChIKeyOVGFCWIIDGMYDD-UHFFFAOYSA-N
MW396.94 g/mol
LogP2.61
Rot. Bonds7

About 3-amino-2-methyl-N-[[2-(methylsulfonylmethyl)phenyl]methyl]-3-phenylpropanamide;hydrochloride

3-amino-2-methyl-N-[[2-(methylsulfonylmethyl)phenyl]methyl]-3-phenylpropanamide;hydrochloride (PubChem CID 119808558) has the molecular formula C19H25ClN2O3S and a molecular weight of 396.94 g/mol. Its IUPAC name is 3-amino-2-methyl-N-[[2-(methylsulfonylmethyl)phenyl]methyl]-3-phenylpropanamide;hydrochloride.

Molecular Properties

Compound Name3-amino-2-methyl-N-[[2-(methylsulfonylmethyl)phenyl]methyl]-3-phenylpropanamide;hydrochloride
PubChem CID119808558
Molecular FormulaC19H25ClN2O3S
Molecular Weight396.94 g/mol
Exact Mass396.13
IUPAC Name3-amino-2-methyl-N-[[2-(methylsulfonylmethyl)phenyl]methyl]-3-phenylpropanamide;hydrochloride
SMILESCC(C(=O)NCc1ccccc1CS(C)(=O)=O)C(N)c1ccccc1.Cl
InChIInChI=1S/C19H24N2O3S.ClH/c1-14(18(20)15-8-4-3-5-9-15)19(22)21-12-16-10-6-7-11-17(16)13-25(2,23)24;/h3-11,14,18H,12-13,20H2,1-2H3,(H,21,22);1H
InChIKeyOVGFCWIIDGMYDD-UHFFFAOYSA-N
XLogP2.61
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.94
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-3,3-dimethyl-N-[[2-(methylsulfonylmethyl)phenyl]methyl]butanamide;hydrochloride
CID 119808562
3-amino-N-ethylsulfonyl-2-methyl-3-phenylpropanamide
CID 103307056
3-amino-2-methyl-3-phenyl-N-prop-2-enylpropanamide
CID 80551795
3-amino-2-methyl-N-[3-(methylsulfonylmethyl)phenyl]-3-phenylpropanamide
CID 86813957
3-amino-N-(2-hydroxypropyl)-2-methyl-3-phenylpropanamide
CID 80551917
3-amino-N-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-phenylpropanamide;hydrochloride
CID 119727868
N-(3-acetamidopropyl)-3-amino-2-methyl-3-phenylpropanamide;hydrochloride
CID 119725929
3-amino-N-(2-ethylbutyl)-2-methyl-3-phenylpropanamide;hydrochloride
CID 119706690
3-(2-aminophenyl)-N-[[2-(methylsulfonylmethyl)phenyl]methyl]propanamide;hydrochloride
CID 120611481
3-amino-N-[2-(dimethylamino)propyl]-2-methyl-3-phenylpropanamide;dihydrochloride
CID 119861809
3-amino-2-methyl-N-[(2-methylpyrazol-3-yl)methyl]-3-phenylpropanamide;hydrochloride
CID 119727678
4-[(3-amino-2-methyl-3-phenylpropanoyl)amino]butanoic acid
CID 80552213

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-methyl-N-[[2-(methylsulfonylmethyl)phenyl]methyl]-3-phenylpropanamide;hydrochloride?
The IUPAC name of 3-amino-2-methyl-N-[[2-(methylsulfonylmethyl)phenyl]methyl]-3-phenylpropanamide;hydrochloride (CID 119808558) is 3-amino-2-methyl-N-[[2-(methylsulfonylmethyl)phenyl]methyl]-3-phenylpropanamide;hydrochloride.
What is the SMILES notation for 3-amino-2-methyl-N-[[2-(methylsulfonylmethyl)phenyl]methyl]-3-phenylpropanamide;hydrochloride?
The canonical SMILES for 3-amino-2-methyl-N-[[2-(methylsulfonylmethyl)phenyl]methyl]-3-phenylpropanamide;hydrochloride is CC(C(=O)NCc1ccccc1CS(C)(=O)=O)C(N)c1ccccc1.Cl.
What is the InChIKey of 3-amino-2-methyl-N-[[2-(methylsulfonylmethyl)phenyl]methyl]-3-phenylpropanamide;hydrochloride?
The InChIKey is OVGFCWIIDGMYDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O3S.ClH/c1-14(18(20)15-8-4-3-5-9-15)19(22)21-12-16-10-6-7-11-17(16)13-25(2,23)24;/h3-11,14,18H,12-13,20H2,1-2H3,(H,21,22);1H.
What are the key properties of 3-amino-2-methyl-N-[[2-(methylsulfonylmethyl)phenyl]methyl]-3-phenylpropanamide;hydrochloride?
3-amino-2-methyl-N-[[2-(methylsulfonylmethyl)phenyl]methyl]-3-phenylpropanamide;hydrochloride has a molecular weight of 396.94 g/mol, XLogP of 2.61, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-methyl-N-[[2-(methylsulfonylmethyl)phenyl]methyl]-3-phenylpropanamide;hydrochloride is sourced from PubChem (CID 119808558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).