N-[(2S)-1-aminopropan-2-yl]-4-(difluoromethylsulfonylmethyl)benzamide;hydrochloride

C12H17ClF2N2O3S — CID 120508261

IUPACN-[(2S)-1-aminopropan-2-yl]-4-(difluoromethylsulfonylmethyl)benzamide;hydrochloride
SMILESC[C@@H](CN)NC(=O)c1ccc(CS(=O)(=O)C(F)F)cc1.Cl
InChIInChI=1S/C12H16F2N2O3S.ClH/c1-8(6-15)16-11(17)10-4-2-9(3-5-10)7-20(18,19)12(13)14;/h2-5,8,12H,6-7,15H2,1H3,(H,16,17);1H/t8-;/m0./s1
InChIKeyXDKHULGEVKGLOZ-QRPNPIFTSA-N
MW342.80 g/mol
LogP1.32
Rot. Bonds6

About N-[(2S)-1-aminopropan-2-yl]-4-(difluoromethylsulfonylmethyl)benzamide;hydrochloride

N-[(2S)-1-aminopropan-2-yl]-4-(difluoromethylsulfonylmethyl)benzamide;hydrochloride (PubChem CID 120508261) has the molecular formula C12H17ClF2N2O3S and a molecular weight of 342.80 g/mol. Its IUPAC name is N-[(2S)-1-aminopropan-2-yl]-4-(difluoromethylsulfonylmethyl)benzamide;hydrochloride.

Molecular Properties

Compound NameN-[(2S)-1-aminopropan-2-yl]-4-(difluoromethylsulfonylmethyl)benzamide;hydrochloride
PubChem CID120508261
Molecular FormulaC12H17ClF2N2O3S
Molecular Weight342.80 g/mol
Exact Mass342.06
IUPAC NameN-[(2S)-1-aminopropan-2-yl]-4-(difluoromethylsulfonylmethyl)benzamide;hydrochloride
SMILESC[C@@H](CN)NC(=O)c1ccc(CS(=O)(=O)C(F)F)cc1.Cl
InChIInChI=1S/C12H16F2N2O3S.ClH/c1-8(6-15)16-11(17)10-4-2-9(3-5-10)7-20(18,19)12(13)14;/h2-5,8,12H,6-7,15H2,1H3,(H,16,17);1H/t8-;/m0./s1
InChIKeyXDKHULGEVKGLOZ-QRPNPIFTSA-N
XLogP1.32
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.80
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-amino-4-methylpentan-2-yl)-4-(difluoromethylsulfonylmethyl)benzamide
CID 119588784
4-(difluoromethylsulfonylmethyl)-N-[(1S)-1-(4-ethylphenyl)ethyl]benzamide
CID 96534711
N-[3-(aminomethyl)pentan-3-yl]-4-(difluoromethylsulfonylmethyl)benzamide;hydrochloride
CID 119572048
N-[(2S)-1-aminopropan-2-yl]-4-(trifluoromethyl)benzamide
CID 120506253
4-[[(4-acetylphenyl)sulfonylamino]methyl]-N-[(2S)-1-aminopropan-2-yl]benzamide;hydrochloride
CID 120508926
N-[(2R)-1-aminopropan-2-yl]-4-(dimethylamino)benzamide
CID 104877065
4-(aminomethyl)-N-[(2R)-butan-2-yl]benzamide
CID 30046782
4-(methylsulfonylmethyl)-N-propan-2-ylbenzamide
CID 27648016
N-[(2S)-1-aminopropan-2-yl]-3,5-dimethylbenzamide;hydrochloride
CID 120509165
N-[(2S)-1-aminopropan-2-yl]-3-bromo-4-methylbenzamide;hydrochloride
CID 120507815
methyl 3-[[4-(aminomethyl)benzoyl]amino]butanoate;hydrochloride
CID 119274296
N-[(2S)-1-aminopropan-2-yl]-4-(cyclopropanecarbonylamino)benzamide;hydrochloride
CID 120506326

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-aminopropan-2-yl]-4-(difluoromethylsulfonylmethyl)benzamide;hydrochloride?
The IUPAC name of N-[(2S)-1-aminopropan-2-yl]-4-(difluoromethylsulfonylmethyl)benzamide;hydrochloride (CID 120508261) is N-[(2S)-1-aminopropan-2-yl]-4-(difluoromethylsulfonylmethyl)benzamide;hydrochloride.
What is the SMILES notation for N-[(2S)-1-aminopropan-2-yl]-4-(difluoromethylsulfonylmethyl)benzamide;hydrochloride?
The canonical SMILES for N-[(2S)-1-aminopropan-2-yl]-4-(difluoromethylsulfonylmethyl)benzamide;hydrochloride is C[C@@H](CN)NC(=O)c1ccc(CS(=O)(=O)C(F)F)cc1.Cl.
What is the InChIKey of N-[(2S)-1-aminopropan-2-yl]-4-(difluoromethylsulfonylmethyl)benzamide;hydrochloride?
The InChIKey is XDKHULGEVKGLOZ-QRPNPIFTSA-N. The full InChI is InChI=1S/C12H16F2N2O3S.ClH/c1-8(6-15)16-11(17)10-4-2-9(3-5-10)7-20(18,19)12(13)14;/h2-5,8,12H,6-7,15H2,1H3,(H,16,17);1H/t8-;/m0./s1.
What are the key properties of N-[(2S)-1-aminopropan-2-yl]-4-(difluoromethylsulfonylmethyl)benzamide;hydrochloride?
N-[(2S)-1-aminopropan-2-yl]-4-(difluoromethylsulfonylmethyl)benzamide;hydrochloride has a molecular weight of 342.80 g/mol, XLogP of 1.32, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-aminopropan-2-yl]-4-(difluoromethylsulfonylmethyl)benzamide;hydrochloride is sourced from PubChem (CID 120508261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).