1-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]propan-2-yl 4-methylbenzenesulfonate

C22H26FNO5S3 — CID 58713278

IUPAC1-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]propan-2-yl 4-methylbenzenesulfonate
SMILESCCCN(CC(C)OS(=O)(=O)c1ccc(C)cc1)S(=O)(=O)c1sc2ccc(F)cc2c1C
InChIInChI=1S/C22H26FNO5S3/c1-5-12-24(14-16(3)29-32(27,28)19-9-6-15(2)7-10-19)31(25,26)22-17(4)20-13-18(23)8-11-21(20)30-22/h6-11,13,16H,5,12,14H2,1-4H3
InChIKeyBBUGBIWFTQAYMR-UHFFFAOYSA-N
MW499.65 g/mol
LogP4.85
Rot. Bonds9

About 1-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]propan-2-yl 4-methylbenzenesulfonate

1-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]propan-2-yl 4-methylbenzenesulfonate (PubChem CID 58713278) has the molecular formula C22H26FNO5S3 and a molecular weight of 499.65 g/mol. Its IUPAC name is 1-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]propan-2-yl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name1-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]propan-2-yl 4-methylbenzenesulfonate
PubChem CID58713278
Molecular FormulaC22H26FNO5S3
Molecular Weight499.65 g/mol
Exact Mass499.10
IUPAC Name1-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]propan-2-yl 4-methylbenzenesulfonate
SMILESCCCN(CC(C)OS(=O)(=O)c1ccc(C)cc1)S(=O)(=O)c1sc2ccc(F)cc2c1C
InChIInChI=1S/C22H26FNO5S3/c1-5-12-24(14-16(3)29-32(27,28)19-9-6-15(2)7-10-19)31(25,26)22-17(4)20-13-18(23)8-11-21(20)30-22/h6-11,13,16H,5,12,14H2,1-4H3
InChIKeyBBUGBIWFTQAYMR-UHFFFAOYSA-N
XLogP4.85
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.65
LogP ≤ 54.85
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-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]propan-2-yl 4-methylbenzenesulfonate?
The IUPAC name of 1-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]propan-2-yl 4-methylbenzenesulfonate (CID 58713278) is 1-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]propan-2-yl 4-methylbenzenesulfonate.
What is the SMILES notation for 1-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]propan-2-yl 4-methylbenzenesulfonate?
The canonical SMILES for 1-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]propan-2-yl 4-methylbenzenesulfonate is CCCN(CC(C)OS(=O)(=O)c1ccc(C)cc1)S(=O)(=O)c1sc2ccc(F)cc2c1C.
What is the InChIKey of 1-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]propan-2-yl 4-methylbenzenesulfonate?
The InChIKey is BBUGBIWFTQAYMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FNO5S3/c1-5-12-24(14-16(3)29-32(27,28)19-9-6-15(2)7-10-19)31(25,26)22-17(4)20-13-18(23)8-11-21(20)30-22/h6-11,13,16H,5,12,14H2,1-4H3.
What are the key properties of 1-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]propan-2-yl 4-methylbenzenesulfonate?
1-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]propan-2-yl 4-methylbenzenesulfonate has a molecular weight of 499.65 g/mol, XLogP of 4.85, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]propan-2-yl 4-methylbenzenesulfonate is sourced from PubChem (CID 58713278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).