2-[[2-[2-(difluoromethylsulfonyl)anilino]-2-oxoethyl]-methylamino]propanoic acid;hydrochloride

C13H17ClF2N2O5S — CID 119912795

IUPAC2-[[2-[2-(difluoromethylsulfonyl)anilino]-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
SMILESCC(C(=O)O)N(C)CC(=O)Nc1ccccc1S(=O)(=O)C(F)F.Cl
InChIInChI=1S/C13H16F2N2O5S.ClH/c1-8(12(19)20)17(2)7-11(18)16-9-5-3-4-6-10(9)23(21,22)13(14)15;/h3-6,8,13H,7H2,1-2H3,(H,16,18)(H,19,20);1H
InChIKeyAXDJOKOHFQMYRN-UHFFFAOYSA-N
MW386.80 g/mol
LogP1.45
Rot. Bonds7

About 2-[[2-[2-(difluoromethylsulfonyl)anilino]-2-oxoethyl]-methylamino]propanoic acid;hydrochloride

2-[[2-[2-(difluoromethylsulfonyl)anilino]-2-oxoethyl]-methylamino]propanoic acid;hydrochloride (PubChem CID 119912795) has the molecular formula C13H17ClF2N2O5S and a molecular weight of 386.80 g/mol. Its IUPAC name is 2-[[2-[2-(difluoromethylsulfonyl)anilino]-2-oxoethyl]-methylamino]propanoic acid;hydrochloride.

Molecular Properties

Compound Name2-[[2-[2-(difluoromethylsulfonyl)anilino]-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
PubChem CID119912795
Molecular FormulaC13H17ClF2N2O5S
Molecular Weight386.80 g/mol
Exact Mass386.05
IUPAC Name2-[[2-[2-(difluoromethylsulfonyl)anilino]-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
SMILESCC(C(=O)O)N(C)CC(=O)Nc1ccccc1S(=O)(=O)C(F)F.Cl
InChIInChI=1S/C13H16F2N2O5S.ClH/c1-8(12(19)20)17(2)7-11(18)16-9-5-3-4-6-10(9)23(21,22)13(14)15;/h3-6,8,13H,7H2,1-2H3,(H,16,18)(H,19,20);1H
InChIKeyAXDJOKOHFQMYRN-UHFFFAOYSA-N
XLogP1.45
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.80
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(2-fluoroanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
CID 119913197
3-[2-(difluoromethylsulfonyl)anilino]-3-oxopropanoic acid
CID 55049071
2-[methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]amino]propanoic acid
CID 119913712
3-amino-N-[2-(difluoromethylsulfonyl)phenyl]butanamide
CID 60843539
N-[2-(difluoromethylsulfonyl)phenyl]-2-propan-2-yloxyacetamide
CID 115593870
N-[2-(difluoromethylsulfonyl)phenyl]-2-(methylamino)acetamide
CID 43232974
2-[butyl(ethyl)amino]-N-[2-(difluoromethylsulfonyl)phenyl]acetamide
CID 47077896
N-[2-(difluoromethylsulfonyl)phenyl]-2-(ethylamino)acetamide
CID 60703571
2-[[2-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylamino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
CID 119912885
N-[2-(difluoromethylsulfonyl)phenyl]-2,2-dimethylpropanamide
CID 60630209
N-[2-(difluoromethylsulfonyl)phenyl]-N'-methyl-N'-propan-2-ylethane-1,2-diamine
CID 62641444
3-[2-(difluoromethylsulfonyl)anilino]-2-methoxypropanoic acid
CID 106108570

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-(difluoromethylsulfonyl)anilino]-2-oxoethyl]-methylamino]propanoic acid;hydrochloride?
The IUPAC name of 2-[[2-[2-(difluoromethylsulfonyl)anilino]-2-oxoethyl]-methylamino]propanoic acid;hydrochloride (CID 119912795) is 2-[[2-[2-(difluoromethylsulfonyl)anilino]-2-oxoethyl]-methylamino]propanoic acid;hydrochloride.
What is the SMILES notation for 2-[[2-[2-(difluoromethylsulfonyl)anilino]-2-oxoethyl]-methylamino]propanoic acid;hydrochloride?
The canonical SMILES for 2-[[2-[2-(difluoromethylsulfonyl)anilino]-2-oxoethyl]-methylamino]propanoic acid;hydrochloride is CC(C(=O)O)N(C)CC(=O)Nc1ccccc1S(=O)(=O)C(F)F.Cl.
What is the InChIKey of 2-[[2-[2-(difluoromethylsulfonyl)anilino]-2-oxoethyl]-methylamino]propanoic acid;hydrochloride?
The InChIKey is AXDJOKOHFQMYRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O5S.ClH/c1-8(12(19)20)17(2)7-11(18)16-9-5-3-4-6-10(9)23(21,22)13(14)15;/h3-6,8,13H,7H2,1-2H3,(H,16,18)(H,19,20);1H.
What are the key properties of 2-[[2-[2-(difluoromethylsulfonyl)anilino]-2-oxoethyl]-methylamino]propanoic acid;hydrochloride?
2-[[2-[2-(difluoromethylsulfonyl)anilino]-2-oxoethyl]-methylamino]propanoic acid;hydrochloride has a molecular weight of 386.80 g/mol, XLogP of 1.45, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-(difluoromethylsulfonyl)anilino]-2-oxoethyl]-methylamino]propanoic acid;hydrochloride is sourced from PubChem (CID 119912795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).