2-[methyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]acetate

C11H11F3NO4S- — CID 19837767

IUPAC2-[methyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]acetate
SMILESCN(CC(=O)[O-])S(=O)(=O)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H12F3NO4S/c1-15(6-10(16)17)20(18,19)7-8-3-2-4-9(5-8)11(12,13)14/h2-5H,6-7H2,1H3,(H,16,17)/p-1
InChIKeyLDYLPVCEDISOEM-UHFFFAOYSA-M
MW310.27 g/mol
LogP0.22
Rot. Bonds5

About 2-[methyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]acetate

2-[methyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]acetate (PubChem CID 19837767) has the molecular formula C11H11F3NO4S- and a molecular weight of 310.27 g/mol. Its IUPAC name is 2-[methyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]acetate.

Molecular Properties

Compound Name2-[methyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]acetate
PubChem CID19837767
Molecular FormulaC11H11F3NO4S-
Molecular Weight310.27 g/mol
Exact Mass310.04
IUPAC Name2-[methyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]acetate
SMILESCN(CC(=O)[O-])S(=O)(=O)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H12F3NO4S/c1-15(6-10(16)17)20(18,19)7-8-3-2-4-9(5-8)11(12,13)14/h2-5H,6-7H2,1H3,(H,16,17)/p-1
InChIKeyLDYLPVCEDISOEM-UHFFFAOYSA-M
XLogP0.22
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.27
LogP ≤ 50.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[methyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]acetyl]propanamide
CID 15118329
2-[(3-iodophenyl)methylsulfonyl-methylamino]acetate
CID 19837738
N-(3-amino-2,2-dimethylpropyl)-N-methyl-1-[3-(trifluoromethyl)phenyl]methanesulfonamide
CID 119991751
2-[cyclopropyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]acetamide
CID 15118088
2-[cyanomethyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]acetamide
CID 15118474
N-methyl-N-phenyl-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]propanamide
CID 42961420
(2S)-N-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]propanamide
CID 94087753
2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 100563559
2-[3-propoxypropyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]acetamide
CID 15118289
N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]hydroxylamine
CID 105456998
2-[oxiran-2-ylmethyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]acetamide
CID 15118290
4-fluoro-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
CID 112787889

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]acetate?
The IUPAC name of 2-[methyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]acetate (CID 19837767) is 2-[methyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]acetate.
What is the SMILES notation for 2-[methyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]acetate?
The canonical SMILES for 2-[methyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]acetate is CN(CC(=O)[O-])S(=O)(=O)Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[methyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]acetate?
The InChIKey is LDYLPVCEDISOEM-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H12F3NO4S/c1-15(6-10(16)17)20(18,19)7-8-3-2-4-9(5-8)11(12,13)14/h2-5H,6-7H2,1H3,(H,16,17)/p-1.
What are the key properties of 2-[methyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]acetate?
2-[methyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]acetate has a molecular weight of 310.27 g/mol, XLogP of 0.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]acetate is sourced from PubChem (CID 19837767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).