3-butoxy-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-sulfonamide

C12H17NO5S2 — CID 11616716

IUPAC3-butoxy-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-sulfonamide
SMILESCCCCOC1CS(=O)(=O)c2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C12H17NO5S2/c1-2-3-6-18-11-8-19(14,15)12-7-9(20(13,16)17)4-5-10(11)12/h4-5,7,11H,2-3,6,8H2,1H3,(H2,13,16,17)
InChIKeyGUWYKWYVOAMUBX-UHFFFAOYSA-N
MW319.40 g/mol
LogP0.98
Rot. Bonds5

About 3-butoxy-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-sulfonamide

3-butoxy-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-sulfonamide (PubChem CID 11616716) has the molecular formula C12H17NO5S2 and a molecular weight of 319.40 g/mol. Its IUPAC name is 3-butoxy-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-sulfonamide.

Molecular Properties

Compound Name3-butoxy-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-sulfonamide
PubChem CID11616716
Molecular FormulaC12H17NO5S2
Molecular Weight319.40 g/mol
Exact Mass319.05
IUPAC Name3-butoxy-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-sulfonamide
SMILESCCCCOC1CS(=O)(=O)c2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C12H17NO5S2/c1-2-3-6-18-11-8-19(14,15)12-7-9(20(13,16)17)4-5-10(11)12/h4-5,7,11H,2-3,6,8H2,1H3,(H2,13,16,17)
InChIKeyGUWYKWYVOAMUBX-UHFFFAOYSA-N
XLogP0.98
TPSA103.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,1-Dioxo-3-phenylmethoxy-2,3-dihydro-1-benzothiophene-6-sulfonamide
CID 11674754
2-(4-Fluoro-2-methylsulfonylphenyl)-2-methoxyethanesulfonamide
CID 122702354
[4-[(5,7-Dimethyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]dioxin-3-yl)methoxymethyl]phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide
CID 178452817
4-[(5,7-dimethyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]dioxin-3-yl)methoxymethyl]-N-(trifluoromethylsulfonyl)benzenesulfonamide
CID 178452818
(1,1-Dioxo-2,3-dihydro-1-benzothiophen-3-yl) acetate
CID 12352702
5-(2-Propan-2-yloxyethoxymethyl)-1-benzothiophene-2-sulfonamide
CID 13922829
6-(Methoxymethyl)-2-methyl-2,3-dihydro-1-benzothiophene-7-sulfonamide
CID 14255704
6-(Methoxymethyl)-2-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophene-7-sulfonamide
CID 14255705
2-(4-Methylsulfonylphenyl)-2,5-dihydrofuran
CID 17882344
3-Octoxy-1-benzothiophene 1,1-dioxide
CID 22382175
(1,1-Dioxo-2,3-dihydro-1-benzothiophen-3-yl) butanoate
CID 53697486
3-Methoxy-2,3-dihydro-1-benzothiophene 1,1-dioxide
CID 55252630

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-sulfonamide?
The IUPAC name of 3-butoxy-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-sulfonamide (CID 11616716) is 3-butoxy-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-sulfonamide.
What is the SMILES notation for 3-butoxy-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-sulfonamide?
The canonical SMILES for 3-butoxy-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-sulfonamide is CCCCOC1CS(=O)(=O)c2cc(S(N)(=O)=O)ccc21.
What is the InChIKey of 3-butoxy-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-sulfonamide?
The InChIKey is GUWYKWYVOAMUBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5S2/c1-2-3-6-18-11-8-19(14,15)12-7-9(20(13,16)17)4-5-10(11)12/h4-5,7,11H,2-3,6,8H2,1H3,(H2,13,16,17).
What are the key properties of 3-butoxy-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-sulfonamide?
3-butoxy-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-sulfonamide has a molecular weight of 319.40 g/mol, XLogP of 0.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-sulfonamide is sourced from PubChem (CID 11616716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).