[(2S)-1-[[3-methyl-5-(trifluoromethyl)-1-benzothiophen-2-yl]sulfonyl-propylamino]propan-2-yl] methanesulfinate

C17H22F3NO4S3 — CID 71146193

IUPAC[(2S)-1-[[3-methyl-5-(trifluoromethyl)-1-benzothiophen-2-yl]sulfonyl-propylamino]propan-2-yl] methanesulfinate
SMILESCCCN(C[C@H](C)OS(C)=O)S(=O)(=O)c1sc2ccc(C(F)(F)F)cc2c1C
InChIInChI=1S/C17H22F3NO4S3/c1-5-8-21(10-11(2)25-27(4)22)28(23,24)16-12(3)14-9-13(17(18,19)20)6-7-15(14)26-16/h6-7,9,11H,5,8,10H2,1-4H3/t11-,27?/m0/s1
InChIKeyKGFZUSVKCOTDEE-QLWIJMGASA-N
MW457.56 g/mol
LogP4.33
Rot. Bonds8

About [(2S)-1-[[3-methyl-5-(trifluoromethyl)-1-benzothiophen-2-yl]sulfonyl-propylamino]propan-2-yl] methanesulfinate

[(2S)-1-[[3-methyl-5-(trifluoromethyl)-1-benzothiophen-2-yl]sulfonyl-propylamino]propan-2-yl] methanesulfinate (PubChem CID 71146193) has the molecular formula C17H22F3NO4S3 and a molecular weight of 457.56 g/mol. Its IUPAC name is [(2S)-1-[[3-methyl-5-(trifluoromethyl)-1-benzothiophen-2-yl]sulfonyl-propylamino]propan-2-yl] methanesulfinate.

Molecular Properties

Compound Name[(2S)-1-[[3-methyl-5-(trifluoromethyl)-1-benzothiophen-2-yl]sulfonyl-propylamino]propan-2-yl] methanesulfinate
PubChem CID71146193
Molecular FormulaC17H22F3NO4S3
Molecular Weight457.56 g/mol
Exact Mass457.07
IUPAC Name[(2S)-1-[[3-methyl-5-(trifluoromethyl)-1-benzothiophen-2-yl]sulfonyl-propylamino]propan-2-yl] methanesulfinate
SMILESCCCN(C[C@H](C)OS(C)=O)S(=O)(=O)c1sc2ccc(C(F)(F)F)cc2c1C
InChIInChI=1S/C17H22F3NO4S3/c1-5-8-21(10-11(2)25-27(4)22)28(23,24)16-12(3)14-9-13(17(18,19)20)6-7-15(14)26-16/h6-7,9,11H,5,8,10H2,1-4H3/t11-,27?/m0/s1
InChIKeyKGFZUSVKCOTDEE-QLWIJMGASA-N
XLogP4.33
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.56
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[3-methyl-5-(trifluoromethyl)-1-benzothiophen-2-yl]sulfonyl-propylamino]propan-2-yl] methanesulfinate?
The IUPAC name of [(2S)-1-[[3-methyl-5-(trifluoromethyl)-1-benzothiophen-2-yl]sulfonyl-propylamino]propan-2-yl] methanesulfinate (CID 71146193) is [(2S)-1-[[3-methyl-5-(trifluoromethyl)-1-benzothiophen-2-yl]sulfonyl-propylamino]propan-2-yl] methanesulfinate.
What is the SMILES notation for [(2S)-1-[[3-methyl-5-(trifluoromethyl)-1-benzothiophen-2-yl]sulfonyl-propylamino]propan-2-yl] methanesulfinate?
The canonical SMILES for [(2S)-1-[[3-methyl-5-(trifluoromethyl)-1-benzothiophen-2-yl]sulfonyl-propylamino]propan-2-yl] methanesulfinate is CCCN(C[C@H](C)OS(C)=O)S(=O)(=O)c1sc2ccc(C(F)(F)F)cc2c1C.
What is the InChIKey of [(2S)-1-[[3-methyl-5-(trifluoromethyl)-1-benzothiophen-2-yl]sulfonyl-propylamino]propan-2-yl] methanesulfinate?
The InChIKey is KGFZUSVKCOTDEE-QLWIJMGASA-N. The full InChI is InChI=1S/C17H22F3NO4S3/c1-5-8-21(10-11(2)25-27(4)22)28(23,24)16-12(3)14-9-13(17(18,19)20)6-7-15(14)26-16/h6-7,9,11H,5,8,10H2,1-4H3/t11-,27?/m0/s1.
What are the key properties of [(2S)-1-[[3-methyl-5-(trifluoromethyl)-1-benzothiophen-2-yl]sulfonyl-propylamino]propan-2-yl] methanesulfinate?
[(2S)-1-[[3-methyl-5-(trifluoromethyl)-1-benzothiophen-2-yl]sulfonyl-propylamino]propan-2-yl] methanesulfinate has a molecular weight of 457.56 g/mol, XLogP of 4.33, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[3-methyl-5-(trifluoromethyl)-1-benzothiophen-2-yl]sulfonyl-propylamino]propan-2-yl] methanesulfinate is sourced from PubChem (CID 71146193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).