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

C13H16FNO3S2 — CID 58713257

IUPAC5-fluoro-N-(2-hydroxybutyl)-3-methyl-1-benzothiophene-2-sulfonamide
SMILESCCC(O)CNS(=O)(=O)c1sc2ccc(F)cc2c1C
InChIInChI=1S/C13H16FNO3S2/c1-3-10(16)7-15-20(17,18)13-8(2)11-6-9(14)4-5-12(11)19-13/h4-6,10,15-16H,3,7H2,1-2H3
InChIKeyDCSOSRSVROZYKR-UHFFFAOYSA-N
MW317.41 g/mol
LogP2.40
Rot. Bonds5

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

5-fluoro-N-(2-hydroxybutyl)-3-methyl-1-benzothiophene-2-sulfonamide (PubChem CID 58713257) has the molecular formula C13H16FNO3S2 and a molecular weight of 317.41 g/mol. Its IUPAC name is 5-fluoro-N-(2-hydroxybutyl)-3-methyl-1-benzothiophene-2-sulfonamide.

Molecular Properties

Compound Name5-fluoro-N-(2-hydroxybutyl)-3-methyl-1-benzothiophene-2-sulfonamide
PubChem CID58713257
Molecular FormulaC13H16FNO3S2
Molecular Weight317.41 g/mol
Exact Mass317.06
IUPAC Name5-fluoro-N-(2-hydroxybutyl)-3-methyl-1-benzothiophene-2-sulfonamide
SMILESCCC(O)CNS(=O)(=O)c1sc2ccc(F)cc2c1C
InChIInChI=1S/C13H16FNO3S2/c1-3-10(16)7-15-20(17,18)13-8(2)11-6-9(14)4-5-12(11)19-13/h4-6,10,15-16H,3,7H2,1-2H3
InChIKeyDCSOSRSVROZYKR-UHFFFAOYSA-N
XLogP2.40
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-methoxyethyl)-2-methyl-1-benzothiophene-3-sulfonamide
CID 71973593
N-[4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]-1-benzothiophene-2-sulfonamide
CID 11407129
5-fluoro-N-(2-hydroxypropyl)-3-methyl-N-propyl-1-benzothiophene-2-sulfonamide
CID 58713150
5-fluoro-N-(2-hydroxybutyl)-3-methyl-N-propyl-1-benzothiophene-2-sulfonamide
CID 58713157
6-chloro-5-fluoro-N-[(2S)-2-hydroxypropyl]-3-methyl-1-benzothiophene-2-sulfonamide
CID 58713358
N-[(2S)-2-hydroxypropyl]-3-methyl-5-(trifluoromethyl)-1-benzothiophene-2-sulfonamide
CID 58713367
N-[(2S)-2-hydroxypropyl]-3-methyl-N-propyl-5-(trifluoromethyl)-1-benzothiophene-2-sulfonamide
CID 58713403
5-fluoro-N-(2-hydroxypropyl)-3-methyl-1-benzothiophene-2-sulfonamide
CID 86608160
1-[(5-Fluoro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]butan-2-yl 4-methylbenzenesulfonate
CID 89311380
N-(2-hydroxypropyl)-3-methyl-5-(trifluoromethyl)-1-benzothiophene-2-sulfonamide
CID 72399420
N-(2-(benzo[b]thiophen-3-yl)-2-hydroxyethyl)-4-fluoro-2-methylbenzenesulfonamide
CID 91630881
(2S)-N-[(5-fluoro-1-benzothiophen-2-yl)methyl]-2-methoxypropane-1-sulfonamide
CID 99803414

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-(2-hydroxybutyl)-3-methyl-1-benzothiophene-2-sulfonamide?
The IUPAC name of 5-fluoro-N-(2-hydroxybutyl)-3-methyl-1-benzothiophene-2-sulfonamide (CID 58713257) is 5-fluoro-N-(2-hydroxybutyl)-3-methyl-1-benzothiophene-2-sulfonamide.
What is the SMILES notation for 5-fluoro-N-(2-hydroxybutyl)-3-methyl-1-benzothiophene-2-sulfonamide?
The canonical SMILES for 5-fluoro-N-(2-hydroxybutyl)-3-methyl-1-benzothiophene-2-sulfonamide is CCC(O)CNS(=O)(=O)c1sc2ccc(F)cc2c1C.
What is the InChIKey of 5-fluoro-N-(2-hydroxybutyl)-3-methyl-1-benzothiophene-2-sulfonamide?
The InChIKey is DCSOSRSVROZYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3S2/c1-3-10(16)7-15-20(17,18)13-8(2)11-6-9(14)4-5-12(11)19-13/h4-6,10,15-16H,3,7H2,1-2H3.
What are the key properties of 5-fluoro-N-(2-hydroxybutyl)-3-methyl-1-benzothiophene-2-sulfonamide?
5-fluoro-N-(2-hydroxybutyl)-3-methyl-1-benzothiophene-2-sulfonamide has a molecular weight of 317.41 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-(2-hydroxybutyl)-3-methyl-1-benzothiophene-2-sulfonamide is sourced from PubChem (CID 58713257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).