1-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]butan-2-yl 4-methylbenzenesulfonate

C20H22FNO5S3 — CID 89311380

IUPAC1-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]butan-2-yl 4-methylbenzenesulfonate
SMILESCCC(CNS(=O)(=O)c1sc2ccc(F)cc2c1C)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H22FNO5S3/c1-4-16(27-30(25,26)17-8-5-13(2)6-9-17)12-22-29(23,24)20-14(3)18-11-15(21)7-10-19(18)28-20/h5-11,16,22H,4,12H2,1-3H3
InChIKeyGRCMVWLEUMPBNE-UHFFFAOYSA-N
MW471.60 g/mol
LogP4.12
Rot. Bonds8

About 1-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]butan-2-yl 4-methylbenzenesulfonate

1-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]butan-2-yl 4-methylbenzenesulfonate (PubChem CID 89311380) has the molecular formula C20H22FNO5S3 and a molecular weight of 471.60 g/mol. Its IUPAC name is 1-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]butan-2-yl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name1-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]butan-2-yl 4-methylbenzenesulfonate
PubChem CID89311380
Molecular FormulaC20H22FNO5S3
Molecular Weight471.60 g/mol
Exact Mass471.06
IUPAC Name1-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]butan-2-yl 4-methylbenzenesulfonate
SMILESCCC(CNS(=O)(=O)c1sc2ccc(F)cc2c1C)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H22FNO5S3/c1-4-16(27-30(25,26)17-8-5-13(2)6-9-17)12-22-29(23,24)20-14(3)18-11-15(21)7-10-19(18)28-20/h5-11,16,22H,4,12H2,1-3H3
InChIKeyGRCMVWLEUMPBNE-UHFFFAOYSA-N
XLogP4.12
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.60
LogP ≤ 54.12
H-Bond Donors ≤ 51
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)sulfonylamino]butan-2-yl 4-methylbenzenesulfonate?
The IUPAC name of 1-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]butan-2-yl 4-methylbenzenesulfonate (CID 89311380) is 1-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]butan-2-yl 4-methylbenzenesulfonate.
What is the SMILES notation for 1-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]butan-2-yl 4-methylbenzenesulfonate?
The canonical SMILES for 1-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]butan-2-yl 4-methylbenzenesulfonate is CCC(CNS(=O)(=O)c1sc2ccc(F)cc2c1C)OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]butan-2-yl 4-methylbenzenesulfonate?
The InChIKey is GRCMVWLEUMPBNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO5S3/c1-4-16(27-30(25,26)17-8-5-13(2)6-9-17)12-22-29(23,24)20-14(3)18-11-15(21)7-10-19(18)28-20/h5-11,16,22H,4,12H2,1-3H3.
What are the key properties of 1-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]butan-2-yl 4-methylbenzenesulfonate?
1-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]butan-2-yl 4-methylbenzenesulfonate has a molecular weight of 471.60 g/mol, XLogP of 4.12, 8 rotatable bonds, 1 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)sulfonylamino]butan-2-yl 4-methylbenzenesulfonate is sourced from PubChem (CID 89311380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).