5-fluoro-3-methyl-N-[2-(4-methylphenyl)sulfanyloxypropyl]-N-propyl-1-benzothiophene-2-sulfonamide

C22H26FNO3S3 — CID 70923268

IUPAC5-fluoro-3-methyl-N-[2-(4-methylphenyl)sulfanyloxypropyl]-N-propyl-1-benzothiophene-2-sulfonamide
SMILESCCCN(CC(C)OSc1ccc(C)cc1)S(=O)(=O)c1sc2ccc(F)cc2c1C
InChIInChI=1S/C22H26FNO3S3/c1-5-12-24(14-16(3)27-29-19-9-6-15(2)7-10-19)30(25,26)22-17(4)20-13-18(23)8-11-21(20)28-22/h6-11,13,16H,5,12,14H2,1-4H3
InChIKeyICBMJOCWXMKTKB-UHFFFAOYSA-N
MW467.65 g/mol
LogP6.17
Rot. Bonds9

About 5-fluoro-3-methyl-N-[2-(4-methylphenyl)sulfanyloxypropyl]-N-propyl-1-benzothiophene-2-sulfonamide

5-fluoro-3-methyl-N-[2-(4-methylphenyl)sulfanyloxypropyl]-N-propyl-1-benzothiophene-2-sulfonamide (PubChem CID 70923268) has the molecular formula C22H26FNO3S3 and a molecular weight of 467.65 g/mol. Its IUPAC name is 5-fluoro-3-methyl-N-[2-(4-methylphenyl)sulfanyloxypropyl]-N-propyl-1-benzothiophene-2-sulfonamide.

Molecular Properties

Compound Name5-fluoro-3-methyl-N-[2-(4-methylphenyl)sulfanyloxypropyl]-N-propyl-1-benzothiophene-2-sulfonamide
PubChem CID70923268
Molecular FormulaC22H26FNO3S3
Molecular Weight467.65 g/mol
Exact Mass467.11
IUPAC Name5-fluoro-3-methyl-N-[2-(4-methylphenyl)sulfanyloxypropyl]-N-propyl-1-benzothiophene-2-sulfonamide
SMILESCCCN(CC(C)OSc1ccc(C)cc1)S(=O)(=O)c1sc2ccc(F)cc2c1C
InChIInChI=1S/C22H26FNO3S3/c1-5-12-24(14-16(3)27-29-19-9-6-15(2)7-10-19)30(25,26)22-17(4)20-13-18(23)8-11-21(20)28-22/h6-11,13,16H,5,12,14H2,1-4H3
InChIKeyICBMJOCWXMKTKB-UHFFFAOYSA-N
XLogP6.17
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.65
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-methyl-N-[2-(4-methylphenyl)sulfanyloxypropyl]-N-propyl-1-benzothiophene-2-sulfonamide?
The IUPAC name of 5-fluoro-3-methyl-N-[2-(4-methylphenyl)sulfanyloxypropyl]-N-propyl-1-benzothiophene-2-sulfonamide (CID 70923268) is 5-fluoro-3-methyl-N-[2-(4-methylphenyl)sulfanyloxypropyl]-N-propyl-1-benzothiophene-2-sulfonamide.
What is the SMILES notation for 5-fluoro-3-methyl-N-[2-(4-methylphenyl)sulfanyloxypropyl]-N-propyl-1-benzothiophene-2-sulfonamide?
The canonical SMILES for 5-fluoro-3-methyl-N-[2-(4-methylphenyl)sulfanyloxypropyl]-N-propyl-1-benzothiophene-2-sulfonamide is CCCN(CC(C)OSc1ccc(C)cc1)S(=O)(=O)c1sc2ccc(F)cc2c1C.
What is the InChIKey of 5-fluoro-3-methyl-N-[2-(4-methylphenyl)sulfanyloxypropyl]-N-propyl-1-benzothiophene-2-sulfonamide?
The InChIKey is ICBMJOCWXMKTKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FNO3S3/c1-5-12-24(14-16(3)27-29-19-9-6-15(2)7-10-19)30(25,26)22-17(4)20-13-18(23)8-11-21(20)28-22/h6-11,13,16H,5,12,14H2,1-4H3.
What are the key properties of 5-fluoro-3-methyl-N-[2-(4-methylphenyl)sulfanyloxypropyl]-N-propyl-1-benzothiophene-2-sulfonamide?
5-fluoro-3-methyl-N-[2-(4-methylphenyl)sulfanyloxypropyl]-N-propyl-1-benzothiophene-2-sulfonamide has a molecular weight of 467.65 g/mol, XLogP of 6.17, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-methyl-N-[2-(4-methylphenyl)sulfanyloxypropyl]-N-propyl-1-benzothiophene-2-sulfonamide is sourced from PubChem (CID 70923268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).