2-(hydroxymethyl)-N-(2-methoxypropyl)-1-benzothiophene-3-sulfonamide

C13H17NO4S2 — CID 102701278

IUPAC2-(hydroxymethyl)-N-(2-methoxypropyl)-1-benzothiophene-3-sulfonamide
SMILESCOC(C)CNS(=O)(=O)c1c(CO)sc2ccccc12
InChIInChI=1S/C13H17NO4S2/c1-9(18-2)7-14-20(16,17)13-10-5-3-4-6-11(10)19-12(13)8-15/h3-6,9,14-15H,7-8H2,1-2H3
InChIKeyJSEIMBLJNCJNOZ-UHFFFAOYSA-N
MW315.42 g/mol
LogP1.71
Rot. Bonds6

About 2-(hydroxymethyl)-N-(2-methoxypropyl)-1-benzothiophene-3-sulfonamide

2-(hydroxymethyl)-N-(2-methoxypropyl)-1-benzothiophene-3-sulfonamide (PubChem CID 102701278) has the molecular formula C13H17NO4S2 and a molecular weight of 315.42 g/mol. Its IUPAC name is 2-(hydroxymethyl)-N-(2-methoxypropyl)-1-benzothiophene-3-sulfonamide.

Molecular Properties

Compound Name2-(hydroxymethyl)-N-(2-methoxypropyl)-1-benzothiophene-3-sulfonamide
PubChem CID102701278
Molecular FormulaC13H17NO4S2
Molecular Weight315.42 g/mol
Exact Mass315.06
IUPAC Name2-(hydroxymethyl)-N-(2-methoxypropyl)-1-benzothiophene-3-sulfonamide
SMILESCOC(C)CNS(=O)(=O)c1c(CO)sc2ccccc12
InChIInChI=1S/C13H17NO4S2/c1-9(18-2)7-14-20(16,17)13-10-5-3-4-6-11(10)19-12(13)8-15/h3-6,9,14-15H,7-8H2,1-2H3
InChIKeyJSEIMBLJNCJNOZ-UHFFFAOYSA-N
XLogP1.71
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-Amino-1-(1-benzothiophen-2-yl)ethan-1-ol
CID 2756344
Benzo(b)thiophene-2-methanol, alpha-((2-(methylamino)ethoxy)methyl)-, hydrochloride
CID 3076662
2-[2-(Dimethylsulfamoylamino)-1-hydroxyethyl]-1-benzothiophene
CID 71967723
2-[2-[[Ethyl(methyl)sulfamoyl]amino]-1-hydroxyethyl]-1-benzothiophene
CID 84589582
(1S)-2-amino-1-(1-benzothiophen-2-yl)ethan-1-ol hydrochloride
CID 132398930
(S)-2-(1-benzothiophen-2-yl)-1-(o-fluorophenylsulfonylamino)-2-propanol
CID 99980328
2-Methyl-3-(alpha-hydroxy-beta-amino-athyl)-benzo[b]thiophene
CID 116987511
1-(1-Benzothiophen-2-yl)-2-[2-(methylamino)ethoxy]ethanol
CID 3076663
(1S)-2-Amino-1-(1-benzothiophen-2-yl)ethan-1-ol
CID 7144865
2-(hydroxymethyl)-N-methyl-N-(2,2,2-trifluoroethyl)-1-benzothiophene-3-sulfonamide
CID 65729405
2-(hydroxymethyl)-N-(3,3,3-trifluoropropyl)-1-benzothiophene-3-sulfonamide
CID 65738213
2-(hydroxymethyl)-N-(2,2,2-trifluoroethyl)-1-benzothiophene-3-sulfonamide
CID 65743648

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-N-(2-methoxypropyl)-1-benzothiophene-3-sulfonamide?
The IUPAC name of 2-(hydroxymethyl)-N-(2-methoxypropyl)-1-benzothiophene-3-sulfonamide (CID 102701278) is 2-(hydroxymethyl)-N-(2-methoxypropyl)-1-benzothiophene-3-sulfonamide.
What is the SMILES notation for 2-(hydroxymethyl)-N-(2-methoxypropyl)-1-benzothiophene-3-sulfonamide?
The canonical SMILES for 2-(hydroxymethyl)-N-(2-methoxypropyl)-1-benzothiophene-3-sulfonamide is COC(C)CNS(=O)(=O)c1c(CO)sc2ccccc12.
What is the InChIKey of 2-(hydroxymethyl)-N-(2-methoxypropyl)-1-benzothiophene-3-sulfonamide?
The InChIKey is JSEIMBLJNCJNOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S2/c1-9(18-2)7-14-20(16,17)13-10-5-3-4-6-11(10)19-12(13)8-15/h3-6,9,14-15H,7-8H2,1-2H3.
What are the key properties of 2-(hydroxymethyl)-N-(2-methoxypropyl)-1-benzothiophene-3-sulfonamide?
2-(hydroxymethyl)-N-(2-methoxypropyl)-1-benzothiophene-3-sulfonamide has a molecular weight of 315.42 g/mol, XLogP of 1.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-N-(2-methoxypropyl)-1-benzothiophene-3-sulfonamide is sourced from PubChem (CID 102701278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).