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

C17H22F3NO5S3 — CID 58713217

IUPAC[(2S)-1-[[3-methyl-5-(trifluoromethyl)-1-benzothiophen-2-yl]sulfonyl-propylamino]propan-2-yl] methanesulfonate
SMILESCCCN(C[C@H](C)OS(C)(=O)=O)S(=O)(=O)c1sc2ccc(C(F)(F)F)cc2c1C
InChIInChI=1S/C17H22F3NO5S3/c1-5-8-21(10-11(2)26-28(4,22)23)29(24,25)16-12(3)14-9-13(17(18,19)20)6-7-15(14)27-16/h6-7,9,11H,5,8,10H2,1-4H3/t11-/m0/s1
InChIKeyVLYFNBDBPSOJSZ-NSHDSACASA-N
MW473.56 g/mol
LogP3.99
Rot. Bonds8

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

[(2S)-1-[[3-methyl-5-(trifluoromethyl)-1-benzothiophen-2-yl]sulfonyl-propylamino]propan-2-yl] methanesulfonate (PubChem CID 58713217) has the molecular formula C17H22F3NO5S3 and a molecular weight of 473.56 g/mol. Its IUPAC name is [(2S)-1-[[3-methyl-5-(trifluoromethyl)-1-benzothiophen-2-yl]sulfonyl-propylamino]propan-2-yl] methanesulfonate.

Molecular Properties

Compound Name[(2S)-1-[[3-methyl-5-(trifluoromethyl)-1-benzothiophen-2-yl]sulfonyl-propylamino]propan-2-yl] methanesulfonate
PubChem CID58713217
Molecular FormulaC17H22F3NO5S3
Molecular Weight473.56 g/mol
Exact Mass473.06
IUPAC Name[(2S)-1-[[3-methyl-5-(trifluoromethyl)-1-benzothiophen-2-yl]sulfonyl-propylamino]propan-2-yl] methanesulfonate
SMILESCCCN(C[C@H](C)OS(C)(=O)=O)S(=O)(=O)c1sc2ccc(C(F)(F)F)cc2c1C
InChIInChI=1S/C17H22F3NO5S3/c1-5-8-21(10-11(2)26-28(4,22)23)29(24,25)16-12(3)14-9-13(17(18,19)20)6-7-15(14)27-16/h6-7,9,11H,5,8,10H2,1-4H3/t11-/m0/s1
InChIKeyVLYFNBDBPSOJSZ-NSHDSACASA-N
XLogP3.99
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.56
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(2S)-1-[[3-methyl-5-(trifluoromethyl)-1-benzothiophen-2-yl]sulfonyl-propylamino]propan-2-yl] methanesulfonate with MolForge

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Launch Full Analysis

Related Compounds

1-[(5-Fluoro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]butan-2-yl 4-methylbenzenesulfonate
CID 58712930
5-fluoro-N-(2-hydroxypropyl)-3-methyl-N-propyl-1-benzothiophene-2-sulfonamide
CID 58713150
5-fluoro-N-(2-hydroxybutyl)-3-methyl-N-propyl-1-benzothiophene-2-sulfonamide
CID 58713157
1-[(5-Fluoro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]propan-2-yl 4-methylbenzenesulfonate
CID 58713278
2-[(5-Fluoro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]ethyl 4-methylbenzenesulfonate
CID 58713296
N-[(2S)-2-hydroxypropyl]-3-methyl-5-(trifluoromethyl)-1-benzothiophene-2-sulfonamide
CID 58713367
N-[(2S)-2-hydroxypropyl]-3-methyl-N-propyl-5-(trifluoromethyl)-1-benzothiophene-2-sulfonamide
CID 58713403
5-fluoro-3-methyl-N-[2-(4-methylphenyl)sulfanyloxypropyl]-N-propyl-1-benzothiophene-2-sulfonamide
CID 70923268
[(2S)-1-[[3-methyl-5-(trifluoromethyl)-1-benzothiophen-2-yl]sulfonyl-propylamino]propan-2-yl] methanesulfinate
CID 71146193
1-[[3-Methyl-5-(trifluoromethyl)-1-benzothiophen-2-yl]sulfonyl-propylamino]propan-2-yl methanesulfonate
CID 72399412
[(2S)-1-[[3-methyl-5-(1,1,2-trifluoroethyl)-1-benzothiophen-2-yl]sulfonyl-propylamino]propan-2-yl] methanesulfonate
CID 87559378
[(2S)-1-[[3-methyl-5-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]sulfonyl-propylamino]propan-2-yl] methanesulfonate
CID 87559379

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[3-methyl-5-(trifluoromethyl)-1-benzothiophen-2-yl]sulfonyl-propylamino]propan-2-yl] methanesulfonate?
The IUPAC name of [(2S)-1-[[3-methyl-5-(trifluoromethyl)-1-benzothiophen-2-yl]sulfonyl-propylamino]propan-2-yl] methanesulfonate (CID 58713217) is [(2S)-1-[[3-methyl-5-(trifluoromethyl)-1-benzothiophen-2-yl]sulfonyl-propylamino]propan-2-yl] methanesulfonate.
What is the SMILES notation for [(2S)-1-[[3-methyl-5-(trifluoromethyl)-1-benzothiophen-2-yl]sulfonyl-propylamino]propan-2-yl] methanesulfonate?
The canonical SMILES for [(2S)-1-[[3-methyl-5-(trifluoromethyl)-1-benzothiophen-2-yl]sulfonyl-propylamino]propan-2-yl] methanesulfonate is CCCN(C[C@H](C)OS(C)(=O)=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] methanesulfonate?
The InChIKey is VLYFNBDBPSOJSZ-NSHDSACASA-N. The full InChI is InChI=1S/C17H22F3NO5S3/c1-5-8-21(10-11(2)26-28(4,22)23)29(24,25)16-12(3)14-9-13(17(18,19)20)6-7-15(14)27-16/h6-7,9,11H,5,8,10H2,1-4H3/t11-/m0/s1.
What are the key properties of [(2S)-1-[[3-methyl-5-(trifluoromethyl)-1-benzothiophen-2-yl]sulfonyl-propylamino]propan-2-yl] methanesulfonate?
[(2S)-1-[[3-methyl-5-(trifluoromethyl)-1-benzothiophen-2-yl]sulfonyl-propylamino]propan-2-yl] methanesulfonate has a molecular weight of 473.56 g/mol, XLogP of 3.99, 8 rotatable bonds, 0 hydrogen bond donors, and 6 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] methanesulfonate is sourced from PubChem (CID 58713217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).