N-[3-(tert-butylsulfonylmethyl)phenyl]-2-methyl-3-(methylamino)propanamide;hydrochloride

C16H27ClN2O3S — CID 119784303

IUPACN-[3-(tert-butylsulfonylmethyl)phenyl]-2-methyl-3-(methylamino)propanamide;hydrochloride
SMILESCNCC(C)C(=O)Nc1cccc(CS(=O)(=O)C(C)(C)C)c1.Cl
InChIInChI=1S/C16H26N2O3S.ClH/c1-12(10-17-5)15(19)18-14-8-6-7-13(9-14)11-22(20,21)16(2,3)4;/h6-9,12,17H,10-11H2,1-5H3,(H,18,19);1H
InChIKeyAPEFCOAADKMBQN-UHFFFAOYSA-N
MW362.92 g/mol
LogP2.62
Rot. Bonds6

About N-[3-(tert-butylsulfonylmethyl)phenyl]-2-methyl-3-(methylamino)propanamide;hydrochloride

N-[3-(tert-butylsulfonylmethyl)phenyl]-2-methyl-3-(methylamino)propanamide;hydrochloride (PubChem CID 119784303) has the molecular formula C16H27ClN2O3S and a molecular weight of 362.92 g/mol. Its IUPAC name is N-[3-(tert-butylsulfonylmethyl)phenyl]-2-methyl-3-(methylamino)propanamide;hydrochloride.

Molecular Properties

Compound NameN-[3-(tert-butylsulfonylmethyl)phenyl]-2-methyl-3-(methylamino)propanamide;hydrochloride
PubChem CID119784303
Molecular FormulaC16H27ClN2O3S
Molecular Weight362.92 g/mol
Exact Mass362.14
IUPAC NameN-[3-(tert-butylsulfonylmethyl)phenyl]-2-methyl-3-(methylamino)propanamide;hydrochloride
SMILESCNCC(C)C(=O)Nc1cccc(CS(=O)(=O)C(C)(C)C)c1.Cl
InChIInChI=1S/C16H26N2O3S.ClH/c1-12(10-17-5)15(19)18-14-8-6-7-13(9-14)11-22(20,21)16(2,3)4;/h6-9,12,17H,10-11H2,1-5H3,(H,18,19);1H
InChIKeyAPEFCOAADKMBQN-UHFFFAOYSA-N
XLogP2.62
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.92
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(tert-butylsulfonylmethyl)phenyl]-2-methyl-3-phenylsulfanylpropanamide
CID 86940762
N-(3-ethylphenyl)-2-methyl-3-(methylamino)propanamide
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2-amino-N-[3-(tert-butylsulfonylmethyl)phenyl]-2-(4-methylphenyl)acetamide;hydrochloride
CID 120668464
2-[3-[[2-methyl-3-(methylamino)propanoyl]amino]phenyl]acetic acid
CID 79202787
N-[3-(ethoxymethyl)phenyl]-2-methyl-3-(methylamino)propanamide;hydrochloride
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N-[3-(carbamoylamino)phenyl]-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119702019
N-[3-(dimethylsulfamoyl)phenyl]-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119672946
2-amino-N-[3-(tert-butylsulfonylmethyl)phenyl]benzamide;hydrochloride
CID 119945428
2-methyl-3-(methylamino)-N-[3-[methyl(propan-2-yl)amino]phenyl]propanamide;dihydrochloride
CID 119883171
4-amino-N-[3-(tert-butylsulfonylmethyl)phenyl]butanamide
CID 119324076
2-methyl-3-(methylamino)-N-(3-methylsulfanylphenyl)propanamide;hydrochloride
CID 119671136
2-methyl-3-(methylamino)-N-[3-(2-propan-2-yloxyethoxymethyl)phenyl]propanamide
CID 119754179

Frequently Asked Questions

What is the IUPAC name of N-[3-(tert-butylsulfonylmethyl)phenyl]-2-methyl-3-(methylamino)propanamide;hydrochloride?
The IUPAC name of N-[3-(tert-butylsulfonylmethyl)phenyl]-2-methyl-3-(methylamino)propanamide;hydrochloride (CID 119784303) is N-[3-(tert-butylsulfonylmethyl)phenyl]-2-methyl-3-(methylamino)propanamide;hydrochloride.
What is the SMILES notation for N-[3-(tert-butylsulfonylmethyl)phenyl]-2-methyl-3-(methylamino)propanamide;hydrochloride?
The canonical SMILES for N-[3-(tert-butylsulfonylmethyl)phenyl]-2-methyl-3-(methylamino)propanamide;hydrochloride is CNCC(C)C(=O)Nc1cccc(CS(=O)(=O)C(C)(C)C)c1.Cl.
What is the InChIKey of N-[3-(tert-butylsulfonylmethyl)phenyl]-2-methyl-3-(methylamino)propanamide;hydrochloride?
The InChIKey is APEFCOAADKMBQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O3S.ClH/c1-12(10-17-5)15(19)18-14-8-6-7-13(9-14)11-22(20,21)16(2,3)4;/h6-9,12,17H,10-11H2,1-5H3,(H,18,19);1H.
What are the key properties of N-[3-(tert-butylsulfonylmethyl)phenyl]-2-methyl-3-(methylamino)propanamide;hydrochloride?
N-[3-(tert-butylsulfonylmethyl)phenyl]-2-methyl-3-(methylamino)propanamide;hydrochloride has a molecular weight of 362.92 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(tert-butylsulfonylmethyl)phenyl]-2-methyl-3-(methylamino)propanamide;hydrochloride is sourced from PubChem (CID 119784303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).