ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]-2-[3-(trifluoromethyl)phenyl]acetate

C18H18F3NO4S — CID 134959483

IUPACethyl (2S)-2-[(4-methylphenyl)sulfonylamino]-2-[3-(trifluoromethyl)phenyl]acetate
SMILESCCOC(=O)[C@@H](NS(=O)(=O)c1ccc(C)cc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H18F3NO4S/c1-3-26-17(23)16(13-5-4-6-14(11-13)18(19,20)21)22-27(24,25)15-9-7-12(2)8-10-15/h4-11,16,22H,3H2,1-2H3/t16-/m0/s1
InChIKeyLMPBFSGUGMFUML-INIZCTEOSA-N
MW401.41 g/mol
LogP3.60
Rot. Bonds6

About ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]-2-[3-(trifluoromethyl)phenyl]acetate

ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]-2-[3-(trifluoromethyl)phenyl]acetate (PubChem CID 134959483) has the molecular formula C18H18F3NO4S and a molecular weight of 401.41 g/mol. Its IUPAC name is ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]-2-[3-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Nameethyl (2S)-2-[(4-methylphenyl)sulfonylamino]-2-[3-(trifluoromethyl)phenyl]acetate
PubChem CID134959483
Molecular FormulaC18H18F3NO4S
Molecular Weight401.41 g/mol
Exact Mass401.09
IUPAC Nameethyl (2S)-2-[(4-methylphenyl)sulfonylamino]-2-[3-(trifluoromethyl)phenyl]acetate
SMILESCCOC(=O)[C@@H](NS(=O)(=O)c1ccc(C)cc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H18F3NO4S/c1-3-26-17(23)16(13-5-4-6-14(11-13)18(19,20)21)22-27(24,25)15-9-7-12(2)8-10-15/h4-11,16,22H,3H2,1-2H3/t16-/m0/s1
InChIKeyLMPBFSGUGMFUML-INIZCTEOSA-N
XLogP3.60
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.41
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-{[(4-Methylphenyl)sulfonyl]amino}-2-phenylacetic acid
CID 494565
Cyanomethyl N-(4-methylbenzene-1-sulfonyl)phenylalaninate
CID 47312
Methyl 2-(4-methylphenylsulfonamido)-2-phenylacetate
CID 2765029
(S)-2-(4-methylphenylsulfonamido)-2-phenylacetic acid
CID 362840
methyl (2S)-2-[(4-methylbenzene)sulfonamido]-3-phenylpropanoate
CID 728666
Methyl 2-[(4-fluorophenyl)sulfonylamino]-2-phenylacetate
CID 2973784
Methyl 2-[[3-[(2-methoxy-2-oxo-1-phenylethyl)sulfamoyl]phenyl]sulfonylamino]-2-phenylacetate
CID 24761790
ethenyl (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 90679314
Methyl 4-phenyl-2-[(phenylsulfonyl)amino]-2-(trifluoromethyl)pent-4-enoate
CID 4213097
(2R)-2-(4-methylbenzenesulfonamido)-2-phenylacetic acid
CID 701923
methyl 4-[(E)-2-propyl-1-[[4-(trifluoromethyl)phenyl]sulfonylamino]hex-2-enyl]benzoate
CID 5771844
Ethenyl 2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 44326813

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]-2-[3-(trifluoromethyl)phenyl]acetate?
The IUPAC name of ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]-2-[3-(trifluoromethyl)phenyl]acetate (CID 134959483) is ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]-2-[3-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]-2-[3-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]-2-[3-(trifluoromethyl)phenyl]acetate is CCOC(=O)[C@@H](NS(=O)(=O)c1ccc(C)cc1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]-2-[3-(trifluoromethyl)phenyl]acetate?
The InChIKey is LMPBFSGUGMFUML-INIZCTEOSA-N. The full InChI is InChI=1S/C18H18F3NO4S/c1-3-26-17(23)16(13-5-4-6-14(11-13)18(19,20)21)22-27(24,25)15-9-7-12(2)8-10-15/h4-11,16,22H,3H2,1-2H3/t16-/m0/s1.
What are the key properties of ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]-2-[3-(trifluoromethyl)phenyl]acetate?
ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]-2-[3-(trifluoromethyl)phenyl]acetate has a molecular weight of 401.41 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]-2-[3-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 134959483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).