(2R)-2-[benzenesulfonyl(methyl)amino]-3-[3-(trifluoromethyl)phenyl]propanoic acid

C17H16F3NO4S — CID 125045170

IUPAC(2R)-2-[benzenesulfonyl(methyl)amino]-3-[3-(trifluoromethyl)phenyl]propanoic acid
SMILESCN([C@H](Cc1cccc(C(F)(F)F)c1)C(=O)O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H16F3NO4S/c1-21(26(24,25)14-8-3-2-4-9-14)15(16(22)23)11-12-6-5-7-13(10-12)17(18,19)20/h2-10,15H,11H2,1H3,(H,22,23)/t15-/m1/s1
InChIKeyVWABHXUMQYHYFW-OAHLLOKOSA-N
MW387.38 g/mol
LogP3.02
Rot. Bonds6

About (2R)-2-[benzenesulfonyl(methyl)amino]-3-[3-(trifluoromethyl)phenyl]propanoic acid

(2R)-2-[benzenesulfonyl(methyl)amino]-3-[3-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 125045170) has the molecular formula C17H16F3NO4S and a molecular weight of 387.38 g/mol. Its IUPAC name is (2R)-2-[benzenesulfonyl(methyl)amino]-3-[3-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[benzenesulfonyl(methyl)amino]-3-[3-(trifluoromethyl)phenyl]propanoic acid
PubChem CID125045170
Molecular FormulaC17H16F3NO4S
Molecular Weight387.38 g/mol
Exact Mass387.08
IUPAC Name(2R)-2-[benzenesulfonyl(methyl)amino]-3-[3-(trifluoromethyl)phenyl]propanoic acid
SMILESCN([C@H](Cc1cccc(C(F)(F)F)c1)C(=O)O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H16F3NO4S/c1-21(26(24,25)14-8-3-2-4-9-14)15(16(22)23)11-12-6-5-7-13(10-12)17(18,19)20/h2-10,15H,11H2,1H3,(H,22,23)/t15-/m1/s1
InChIKeyVWABHXUMQYHYFW-OAHLLOKOSA-N
XLogP3.02
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.38
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[benzenesulfonyl(methyl)amino]-3-(3-bromophenyl)propanoic acid
CID 133241622
(2R)-2-[benzenesulfonyl(methyl)amino]-3-(4-iodophenyl)propanoic acid
CID 125045134
(2R)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-phenylpropanoic acid
CID 125045124
2-[methyl(naphthalen-2-ylsulfonyl)amino]-3-phenylpropanoic acid
CID 19703222
2-phenyl-3-[3-(trifluoromethyl)phenyl]propanoic acid
CID 65431890
N-[4-[methyl(propan-2-yl)sulfamoyl]phenyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 8759670
carbonic acid;(2R)-1-[3-(trifluoromethyl)phenyl]propan-2-amine
CID 118040884
(2R)-2-amino-3-[3-(trifluoromethyl)phenyl]propanoic acid;hydrochloride
CID 70396807
N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 60535017
N-methyl-N-phenyl-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]propanamide
CID 42961420
2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-3,3-dimethylbutanoic acid
CID 141280162
2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-benzylamino]-3-phenyl-N-propylpropanamide
CID 132641876

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[benzenesulfonyl(methyl)amino]-3-[3-(trifluoromethyl)phenyl]propanoic acid?
The IUPAC name of (2R)-2-[benzenesulfonyl(methyl)amino]-3-[3-(trifluoromethyl)phenyl]propanoic acid (CID 125045170) is (2R)-2-[benzenesulfonyl(methyl)amino]-3-[3-(trifluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for (2R)-2-[benzenesulfonyl(methyl)amino]-3-[3-(trifluoromethyl)phenyl]propanoic acid?
The canonical SMILES for (2R)-2-[benzenesulfonyl(methyl)amino]-3-[3-(trifluoromethyl)phenyl]propanoic acid is CN([C@H](Cc1cccc(C(F)(F)F)c1)C(=O)O)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2R)-2-[benzenesulfonyl(methyl)amino]-3-[3-(trifluoromethyl)phenyl]propanoic acid?
The InChIKey is VWABHXUMQYHYFW-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H16F3NO4S/c1-21(26(24,25)14-8-3-2-4-9-14)15(16(22)23)11-12-6-5-7-13(10-12)17(18,19)20/h2-10,15H,11H2,1H3,(H,22,23)/t15-/m1/s1.
What are the key properties of (2R)-2-[benzenesulfonyl(methyl)amino]-3-[3-(trifluoromethyl)phenyl]propanoic acid?
(2R)-2-[benzenesulfonyl(methyl)amino]-3-[3-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 387.38 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[benzenesulfonyl(methyl)amino]-3-[3-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 125045170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).