3-amino-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]butanamide;hydrochloride

C13H20ClFN2O3S — CID 119801244

IUPAC3-amino-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]butanamide;hydrochloride
SMILESCC(N)CC(=O)NC(C)c1ccc(S(C)(=O)=O)c(F)c1.Cl
InChIInChI=1S/C13H19FN2O3S.ClH/c1-8(15)6-13(17)16-9(2)10-4-5-12(11(14)7-10)20(3,18)19;/h4-5,7-9H,6,15H2,1-3H3,(H,16,17);1H
InChIKeyCCYWKEPHGTWTIA-UHFFFAOYSA-N
MW338.83 g/mol
LogP1.57
Rot. Bonds5

About 3-amino-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]butanamide;hydrochloride

3-amino-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]butanamide;hydrochloride (PubChem CID 119801244) has the molecular formula C13H20ClFN2O3S and a molecular weight of 338.83 g/mol. Its IUPAC name is 3-amino-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]butanamide;hydrochloride.

Molecular Properties

Compound Name3-amino-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]butanamide;hydrochloride
PubChem CID119801244
Molecular FormulaC13H20ClFN2O3S
Molecular Weight338.83 g/mol
Exact Mass338.09
IUPAC Name3-amino-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]butanamide;hydrochloride
SMILESCC(N)CC(=O)NC(C)c1ccc(S(C)(=O)=O)c(F)c1.Cl
InChIInChI=1S/C13H19FN2O3S.ClH/c1-8(15)6-13(17)16-9(2)10-4-5-12(11(14)7-10)20(3,18)19;/h4-5,7-9H,6,15H2,1-3H3,(H,16,17);1H
InChIKeyCCYWKEPHGTWTIA-UHFFFAOYSA-N
XLogP1.57
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.83
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-3-phenylpropanamide
CID 119951982
3,3-diethoxy-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]propanamide
CID 102562820
(2S)-2-amino-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-3-methylbutanamide
CID 119333678
(2S)-2-amino-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-3,3-dimethylbutanamide
CID 119801231
2-amino-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-3-methylpentanamide
CID 119801243
3-amino-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-2-methyl-3-phenylpropanamide
CID 119801225
4-[3-[1-(3-fluoro-4-methylsulfonylphenyl)ethylamino]-3-oxopropyl]benzoic acid
CID 119186415
2-(cyclohexen-1-yl)-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]acetamide
CID 71998989
4-[1-(3-fluoro-4-methylsulfonylphenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120673846
1-amino-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]cyclohexane-1-carboxamide
CID 119333676
methyl (2R)-2-(3-fluoro-4-methylsulfonylphenyl)propanoate
CID 124640418
N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-4-(methoxymethyl)piperidine-4-carboxamide;hydrochloride
CID 120635632

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]butanamide;hydrochloride?
The IUPAC name of 3-amino-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]butanamide;hydrochloride (CID 119801244) is 3-amino-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]butanamide;hydrochloride.
What is the SMILES notation for 3-amino-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]butanamide;hydrochloride?
The canonical SMILES for 3-amino-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]butanamide;hydrochloride is CC(N)CC(=O)NC(C)c1ccc(S(C)(=O)=O)c(F)c1.Cl.
What is the InChIKey of 3-amino-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]butanamide;hydrochloride?
The InChIKey is CCYWKEPHGTWTIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O3S.ClH/c1-8(15)6-13(17)16-9(2)10-4-5-12(11(14)7-10)20(3,18)19;/h4-5,7-9H,6,15H2,1-3H3,(H,16,17);1H.
What are the key properties of 3-amino-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]butanamide;hydrochloride?
3-amino-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]butanamide;hydrochloride has a molecular weight of 338.83 g/mol, XLogP of 1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]butanamide;hydrochloride is sourced from PubChem (CID 119801244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).