ethyl (2S)-2-(benzylsulfanylmethyl)-3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylamino]propanoate

C20H22F3NO4S2 — CID 101442419

IUPACethyl (2S)-2-(benzylsulfanylmethyl)-3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCCOC(=O)[C@](CSCc1ccccc1)(NS(=O)(=O)c1ccc(C)cc1)C(F)(F)F
InChIInChI=1S/C20H22F3NO4S2/c1-3-28-18(25)19(20(21,22)23,14-29-13-16-7-5-4-6-8-16)24-30(26,27)17-11-9-15(2)10-12-17/h4-12,24H,3,13-14H2,1-2H3/t19-/m0/s1
InChIKeyLCAKTFJDZYPXKV-IBGZPJMESA-N
MW461.53 g/mol
LogP4.07
Rot. Bonds9

About ethyl (2S)-2-(benzylsulfanylmethyl)-3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylamino]propanoate

ethyl (2S)-2-(benzylsulfanylmethyl)-3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylamino]propanoate (PubChem CID 101442419) has the molecular formula C20H22F3NO4S2 and a molecular weight of 461.53 g/mol. Its IUPAC name is ethyl (2S)-2-(benzylsulfanylmethyl)-3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-(benzylsulfanylmethyl)-3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylamino]propanoate
PubChem CID101442419
Molecular FormulaC20H22F3NO4S2
Molecular Weight461.53 g/mol
Exact Mass461.09
IUPAC Nameethyl (2S)-2-(benzylsulfanylmethyl)-3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCCOC(=O)[C@](CSCc1ccccc1)(NS(=O)(=O)c1ccc(C)cc1)C(F)(F)F
InChIInChI=1S/C20H22F3NO4S2/c1-3-28-18(25)19(20(21,22)23,14-29-13-16-7-5-4-6-8-16)24-30(26,27)17-11-9-15(2)10-12-17/h4-12,24H,3,13-14H2,1-2H3/t19-/m0/s1
InChIKeyLCAKTFJDZYPXKV-IBGZPJMESA-N
XLogP4.07
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.53
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[(4-methylphenyl)sulfonylamino]-2-(trifluoromethyl)butanoate
CID 5248244
ethyl 3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylamino]-2-phenylmethoxypropanoate
CID 3567506
methyl (2S)-3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylamino]-2-[[[(1R)-1-phenylethyl]amino]methyl]propanoate
CID 134835567
methyl 4-methyl-2-[(4-methylphenyl)sulfonylamino]-2-(trifluoromethyl)pentanoate
CID 135283055
ethyl 2-amino-2-(benzenesulfonamido)propanoate
CID 57069494
methyl 3-benzylsulfanyl-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 3320573
ethyl 2-(benzyldisulfanyl)-2,2-difluoroacetate
CID 132821476
ethyl 2-bis(ethylperoxy)phosphoryl-3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 91872802
ethyl (2R)-3-methylidene-2-[(4-methylphenyl)sulfonylamino]-4-oxo-2-phenylhexanoate
CID 134949166
methyl 2-(benzenesulfonamido)-3,3,3-trifluoro-2-[(2-phenylacetyl)amino]propanoate
CID 3464263
ethyl 4-(4-methylphenyl)-2-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)but-3-ynoate
CID 102100118
ethyl (2R)-2-(benzenesulfonamido)-2-di(propan-2-yloxy)phosphoryl-3,3,3-trifluoropropanoate
CID 7164469

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(benzylsulfanylmethyl)-3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylamino]propanoate?
The IUPAC name of ethyl (2S)-2-(benzylsulfanylmethyl)-3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylamino]propanoate (CID 101442419) is ethyl (2S)-2-(benzylsulfanylmethyl)-3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for ethyl (2S)-2-(benzylsulfanylmethyl)-3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylamino]propanoate?
The canonical SMILES for ethyl (2S)-2-(benzylsulfanylmethyl)-3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylamino]propanoate is CCOC(=O)[C@](CSCc1ccccc1)(NS(=O)(=O)c1ccc(C)cc1)C(F)(F)F.
What is the InChIKey of ethyl (2S)-2-(benzylsulfanylmethyl)-3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylamino]propanoate?
The InChIKey is LCAKTFJDZYPXKV-IBGZPJMESA-N. The full InChI is InChI=1S/C20H22F3NO4S2/c1-3-28-18(25)19(20(21,22)23,14-29-13-16-7-5-4-6-8-16)24-30(26,27)17-11-9-15(2)10-12-17/h4-12,24H,3,13-14H2,1-2H3/t19-/m0/s1.
What are the key properties of ethyl (2S)-2-(benzylsulfanylmethyl)-3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylamino]propanoate?
ethyl (2S)-2-(benzylsulfanylmethyl)-3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylamino]propanoate has a molecular weight of 461.53 g/mol, XLogP of 4.07, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(benzylsulfanylmethyl)-3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 101442419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).