ethyl 3-benzylsulfanyl-2-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]propanoate

C19H19BrF3NO5S2 — CID 3703624

IUPACethyl 3-benzylsulfanyl-2-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]propanoate
SMILESCCOC(=O)C(CSCc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1OC(F)(F)F
InChIInChI=1S/C19H19BrF3NO5S2/c1-2-28-18(25)15(12-30-11-13-6-4-3-5-7-13)24-31(26,27)17-9-8-14(20)10-16(17)29-19(21,22)23/h3-10,15,24H,2,11-12H2,1H3
InChIKeyGFQSUQHLSRTBGZ-UHFFFAOYSA-N
MW542.40 g/mol
LogP4.49
Rot. Bonds10

About ethyl 3-benzylsulfanyl-2-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]propanoate

ethyl 3-benzylsulfanyl-2-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]propanoate (PubChem CID 3703624) has the molecular formula C19H19BrF3NO5S2 and a molecular weight of 542.40 g/mol. Its IUPAC name is ethyl 3-benzylsulfanyl-2-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-benzylsulfanyl-2-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]propanoate
PubChem CID3703624
Molecular FormulaC19H19BrF3NO5S2
Molecular Weight542.40 g/mol
Exact Mass540.98
IUPAC Nameethyl 3-benzylsulfanyl-2-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]propanoate
SMILESCCOC(=O)C(CSCc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1OC(F)(F)F
InChIInChI=1S/C19H19BrF3NO5S2/c1-2-28-18(25)15(12-30-11-13-6-4-3-5-7-13)24-31(26,27)17-9-8-14(20)10-16(17)29-19(21,22)23/h3-10,15,24H,2,11-12H2,1H3
InChIKeyGFQSUQHLSRTBGZ-UHFFFAOYSA-N
XLogP4.49
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.40
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[(4-bromo-2-ethylphenyl)sulfonylamino]-3-phenylpropanoate
CID 3287288
ethyl 3-benzylsulfanyl-2-[(2,5-dimethoxyphenyl)sulfonylamino]propanoate
CID 5010520
4-bromo-N-[(1R)-2-hydroxy-1-phenylethyl]-2-(trifluoromethoxy)benzenesulfonamide
CID 74227940
ethyl 2-[(5-bromo-2-methoxyphenyl)sulfonylamino]-3-phenylpropanoate
CID 5018434
methyl 2-(benzenesulfonamido)-3-benzylsulfanylpropanoate
CID 3679406
4-bromo-N-heptan-2-yl-2-(trifluoromethoxy)benzenesulfonamide
CID 3427000
methyl 3-benzylsulfanyl-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 3320573
ethyl 2-phenyl-2-[[2-(trifluoromethoxy)phenyl]sulfonylamino]acetate
CID 3840083
ethyl (2R)-3-benzylsulfanyl-2-(methylamino)propanoate;hydrobromide
CID 86747285
methyl 2-[[2-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]acetyl]amino]hexanoate
CID 3865702
2-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]-2-methylpropanamide
CID 141430379
tert-butyl N-[2-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]ethyl]carbamate
CID 162639899

Frequently Asked Questions

What is the IUPAC name of ethyl 3-benzylsulfanyl-2-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]propanoate?
The IUPAC name of ethyl 3-benzylsulfanyl-2-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]propanoate (CID 3703624) is ethyl 3-benzylsulfanyl-2-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]propanoate.
What is the SMILES notation for ethyl 3-benzylsulfanyl-2-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]propanoate?
The canonical SMILES for ethyl 3-benzylsulfanyl-2-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]propanoate is CCOC(=O)C(CSCc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1OC(F)(F)F.
What is the InChIKey of ethyl 3-benzylsulfanyl-2-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]propanoate?
The InChIKey is GFQSUQHLSRTBGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrF3NO5S2/c1-2-28-18(25)15(12-30-11-13-6-4-3-5-7-13)24-31(26,27)17-9-8-14(20)10-16(17)29-19(21,22)23/h3-10,15,24H,2,11-12H2,1H3.
What are the key properties of ethyl 3-benzylsulfanyl-2-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]propanoate?
ethyl 3-benzylsulfanyl-2-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]propanoate has a molecular weight of 542.40 g/mol, XLogP of 4.49, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-benzylsulfanyl-2-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]propanoate is sourced from PubChem (CID 3703624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).