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

C18H24F3NO5S3 — CID 87559380

IUPAC1-[[3-methyl-5-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]sulfonyl-propylamino]propan-2-yl methanesulfonate
SMILESCCCN(CC(C)OS(C)(=O)=O)S(=O)(=O)c1sc2ccc(CC(F)(F)F)cc2c1C
InChIInChI=1S/C18H24F3NO5S3/c1-5-8-22(11-12(2)27-29(4,23)24)30(25,26)17-13(3)15-9-14(10-18(19,20)21)6-7-16(15)28-17/h6-7,9,12H,5,8,10-11H2,1-4H3
InChIKeyBZPWJAYPWXAWFR-UHFFFAOYSA-N
MW487.59 g/mol
LogP4.08
Rot. Bonds9

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

1-[[3-methyl-5-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]sulfonyl-propylamino]propan-2-yl methanesulfonate (PubChem CID 87559380) has the molecular formula C18H24F3NO5S3 and a molecular weight of 487.59 g/mol. Its IUPAC name is 1-[[3-methyl-5-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]sulfonyl-propylamino]propan-2-yl methanesulfonate.

Molecular Properties

Compound Name1-[[3-methyl-5-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]sulfonyl-propylamino]propan-2-yl methanesulfonate
PubChem CID87559380
Molecular FormulaC18H24F3NO5S3
Molecular Weight487.59 g/mol
Exact Mass487.08
IUPAC Name1-[[3-methyl-5-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]sulfonyl-propylamino]propan-2-yl methanesulfonate
SMILESCCCN(CC(C)OS(C)(=O)=O)S(=O)(=O)c1sc2ccc(CC(F)(F)F)cc2c1C
InChIInChI=1S/C18H24F3NO5S3/c1-5-8-22(11-12(2)27-29(4,23)24)30(25,26)17-13(3)15-9-14(10-18(19,20)21)6-7-16(15)28-17/h6-7,9,12H,5,8,10-11H2,1-4H3
InChIKeyBZPWJAYPWXAWFR-UHFFFAOYSA-N
XLogP4.08
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.59
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-methyl-5-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]sulfonyl-propylamino]propan-2-yl methanesulfonate?
The IUPAC name of 1-[[3-methyl-5-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]sulfonyl-propylamino]propan-2-yl methanesulfonate (CID 87559380) is 1-[[3-methyl-5-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]sulfonyl-propylamino]propan-2-yl methanesulfonate.
What is the SMILES notation for 1-[[3-methyl-5-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]sulfonyl-propylamino]propan-2-yl methanesulfonate?
The canonical SMILES for 1-[[3-methyl-5-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]sulfonyl-propylamino]propan-2-yl methanesulfonate is CCCN(CC(C)OS(C)(=O)=O)S(=O)(=O)c1sc2ccc(CC(F)(F)F)cc2c1C.
What is the InChIKey of 1-[[3-methyl-5-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]sulfonyl-propylamino]propan-2-yl methanesulfonate?
The InChIKey is BZPWJAYPWXAWFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3NO5S3/c1-5-8-22(11-12(2)27-29(4,23)24)30(25,26)17-13(3)15-9-14(10-18(19,20)21)6-7-16(15)28-17/h6-7,9,12H,5,8,10-11H2,1-4H3.
What are the key properties of 1-[[3-methyl-5-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]sulfonyl-propylamino]propan-2-yl methanesulfonate?
1-[[3-methyl-5-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]sulfonyl-propylamino]propan-2-yl methanesulfonate has a molecular weight of 487.59 g/mol, XLogP of 4.08, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-methyl-5-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]sulfonyl-propylamino]propan-2-yl methanesulfonate is sourced from PubChem (CID 87559380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).