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

C18H22N2O3S — CID 86813957

IUPAC3-amino-2-methyl-N-[3-(methylsulfonylmethyl)phenyl]-3-phenylpropanamide
SMILESCC(C(=O)Nc1cccc(CS(C)(=O)=O)c1)C(N)c1ccccc1
InChIInChI=1S/C18H22N2O3S/c1-13(17(19)15-8-4-3-5-9-15)18(21)20-16-10-6-7-14(11-16)12-24(2,22)23/h3-11,13,17H,12,19H2,1-2H3,(H,20,21)
InChIKeyHWTSTSCRGMLSMY-UHFFFAOYSA-N
MW346.45 g/mol
LogP2.51
Rot. Bonds6

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

3-amino-2-methyl-N-[3-(methylsulfonylmethyl)phenyl]-3-phenylpropanamide (PubChem CID 86813957) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is 3-amino-2-methyl-N-[3-(methylsulfonylmethyl)phenyl]-3-phenylpropanamide.

Molecular Properties

Compound Name3-amino-2-methyl-N-[3-(methylsulfonylmethyl)phenyl]-3-phenylpropanamide
PubChem CID86813957
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC Name3-amino-2-methyl-N-[3-(methylsulfonylmethyl)phenyl]-3-phenylpropanamide
SMILESCC(C(=O)Nc1cccc(CS(C)(=O)=O)c1)C(N)c1ccccc1
InChIInChI=1S/C18H22N2O3S/c1-13(17(19)15-8-4-3-5-9-15)18(21)20-16-10-6-7-14(11-16)12-24(2,22)23/h3-11,13,17H,12,19H2,1-2H3,(H,20,21)
InChIKeyHWTSTSCRGMLSMY-UHFFFAOYSA-N
XLogP2.51
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-2-methyl-3-phenyl-N-[3-(propan-2-ylsulfonylmethyl)phenyl]propanamide;hydrochloride
CID 119784239
3-amino-N-(3-ethylphenyl)-2-methyl-3-phenylpropanamide
CID 80546422
3-amino-N-[3-(benzylsulfonylmethyl)phenyl]-2-methylbutanamide
CID 120501173
(2S)-2-amino-4-methyl-N-[3-(methylsulfonylmethyl)phenyl]pentanamide
CID 119756858
3-amino-2-methyl-N-[3-(methylsulfinylmethyl)phenyl]-3-phenylpropanamide;hydrochloride
CID 119790386
3-amino-N-[2-(3-ethylanilino)-2-oxoethyl]-2-methyl-3-phenylpropanamide
CID 119763802
3-amino-2-methyl-N-[[2-(methylsulfonylmethyl)phenyl]methyl]-3-phenylpropanamide;hydrochloride
CID 119808558
3-amino-N-(4-ethylphenyl)-2-methyl-3-phenylpropanamide
CID 80546370
3-amino-2-methyl-3-phenyl-N-(3-propoxyphenyl)propanamide
CID 119715007
3-amino-N-(3,5-dimethylphenyl)-2-methyl-3-phenylpropanamide;hydrochloride
CID 119673932
3-amino-N-[3-(benzenesulfinylmethyl)phenyl]-2-methylbutanamide
CID 120501046
3-amino-2-methyl-N-[3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenyl]-3-phenylpropanamide
CID 119883855

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-methyl-N-[3-(methylsulfonylmethyl)phenyl]-3-phenylpropanamide?
The IUPAC name of 3-amino-2-methyl-N-[3-(methylsulfonylmethyl)phenyl]-3-phenylpropanamide (CID 86813957) is 3-amino-2-methyl-N-[3-(methylsulfonylmethyl)phenyl]-3-phenylpropanamide.
What is the SMILES notation for 3-amino-2-methyl-N-[3-(methylsulfonylmethyl)phenyl]-3-phenylpropanamide?
The canonical SMILES for 3-amino-2-methyl-N-[3-(methylsulfonylmethyl)phenyl]-3-phenylpropanamide is CC(C(=O)Nc1cccc(CS(C)(=O)=O)c1)C(N)c1ccccc1.
What is the InChIKey of 3-amino-2-methyl-N-[3-(methylsulfonylmethyl)phenyl]-3-phenylpropanamide?
The InChIKey is HWTSTSCRGMLSMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-13(17(19)15-8-4-3-5-9-15)18(21)20-16-10-6-7-14(11-16)12-24(2,22)23/h3-11,13,17H,12,19H2,1-2H3,(H,20,21).
What are the key properties of 3-amino-2-methyl-N-[3-(methylsulfonylmethyl)phenyl]-3-phenylpropanamide?
3-amino-2-methyl-N-[3-(methylsulfonylmethyl)phenyl]-3-phenylpropanamide has a molecular weight of 346.45 g/mol, XLogP of 2.51, 6 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-[3-(methylsulfonylmethyl)phenyl]-3-phenylpropanamide is sourced from PubChem (CID 86813957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).