5-fluoro-N-(2-hydroxybutyl)-3-methyl-N-propyl-1-benzothiophene-2-sulfonamide

C16H22FNO3S2 — CID 58713157

IUPAC5-fluoro-N-(2-hydroxybutyl)-3-methyl-N-propyl-1-benzothiophene-2-sulfonamide
SMILESCCCN(CC(O)CC)S(=O)(=O)c1sc2ccc(F)cc2c1C
InChIInChI=1S/C16H22FNO3S2/c1-4-8-18(10-13(19)5-2)23(20,21)16-11(3)14-9-12(17)6-7-15(14)22-16/h6-7,9,13,19H,4-5,8,10H2,1-3H3
InChIKeyNCDMCHBWQFYYLA-UHFFFAOYSA-N
MW359.49 g/mol
LogP3.52
Rot. Bonds7

About 5-fluoro-N-(2-hydroxybutyl)-3-methyl-N-propyl-1-benzothiophene-2-sulfonamide

5-fluoro-N-(2-hydroxybutyl)-3-methyl-N-propyl-1-benzothiophene-2-sulfonamide (PubChem CID 58713157) has the molecular formula C16H22FNO3S2 and a molecular weight of 359.49 g/mol. Its IUPAC name is 5-fluoro-N-(2-hydroxybutyl)-3-methyl-N-propyl-1-benzothiophene-2-sulfonamide.

Molecular Properties

Compound Name5-fluoro-N-(2-hydroxybutyl)-3-methyl-N-propyl-1-benzothiophene-2-sulfonamide
PubChem CID58713157
Molecular FormulaC16H22FNO3S2
Molecular Weight359.49 g/mol
Exact Mass359.10
IUPAC Name5-fluoro-N-(2-hydroxybutyl)-3-methyl-N-propyl-1-benzothiophene-2-sulfonamide
SMILESCCCN(CC(O)CC)S(=O)(=O)c1sc2ccc(F)cc2c1C
InChIInChI=1S/C16H22FNO3S2/c1-4-8-18(10-13(19)5-2)23(20,21)16-11(3)14-9-12(17)6-7-15(14)22-16/h6-7,9,13,19H,4-5,8,10H2,1-3H3
InChIKeyNCDMCHBWQFYYLA-UHFFFAOYSA-N
XLogP3.52
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.49
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-(2-hydroxybutyl)-3-methyl-N-propyl-1-benzothiophene-2-sulfonamide?
The IUPAC name of 5-fluoro-N-(2-hydroxybutyl)-3-methyl-N-propyl-1-benzothiophene-2-sulfonamide (CID 58713157) is 5-fluoro-N-(2-hydroxybutyl)-3-methyl-N-propyl-1-benzothiophene-2-sulfonamide.
What is the SMILES notation for 5-fluoro-N-(2-hydroxybutyl)-3-methyl-N-propyl-1-benzothiophene-2-sulfonamide?
The canonical SMILES for 5-fluoro-N-(2-hydroxybutyl)-3-methyl-N-propyl-1-benzothiophene-2-sulfonamide is CCCN(CC(O)CC)S(=O)(=O)c1sc2ccc(F)cc2c1C.
What is the InChIKey of 5-fluoro-N-(2-hydroxybutyl)-3-methyl-N-propyl-1-benzothiophene-2-sulfonamide?
The InChIKey is NCDMCHBWQFYYLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO3S2/c1-4-8-18(10-13(19)5-2)23(20,21)16-11(3)14-9-12(17)6-7-15(14)22-16/h6-7,9,13,19H,4-5,8,10H2,1-3H3.
What are the key properties of 5-fluoro-N-(2-hydroxybutyl)-3-methyl-N-propyl-1-benzothiophene-2-sulfonamide?
5-fluoro-N-(2-hydroxybutyl)-3-methyl-N-propyl-1-benzothiophene-2-sulfonamide has a molecular weight of 359.49 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-(2-hydroxybutyl)-3-methyl-N-propyl-1-benzothiophene-2-sulfonamide is sourced from PubChem (CID 58713157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).