N-(2,2-difluoroethyl)-2-(hydroxymethyl)-1-benzothiophene-3-sulfonamide

C11H11F2NO3S2 — CID 115409006

IUPACN-(2,2-difluoroethyl)-2-(hydroxymethyl)-1-benzothiophene-3-sulfonamide
SMILESO=S(=O)(NCC(F)F)c1c(CO)sc2ccccc12
InChIInChI=1S/C11H11F2NO3S2/c12-10(13)5-14-19(16,17)11-7-3-1-2-4-8(7)18-9(11)6-15/h1-4,10,14-15H,5-6H2
InChIKeyJHQUVJONPRXMIC-UHFFFAOYSA-N
MW307.34 g/mol
LogP1.94
Rot. Bonds5

About N-(2,2-difluoroethyl)-2-(hydroxymethyl)-1-benzothiophene-3-sulfonamide

N-(2,2-difluoroethyl)-2-(hydroxymethyl)-1-benzothiophene-3-sulfonamide (PubChem CID 115409006) has the molecular formula C11H11F2NO3S2 and a molecular weight of 307.34 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-2-(hydroxymethyl)-1-benzothiophene-3-sulfonamide.

Molecular Properties

Compound NameN-(2,2-difluoroethyl)-2-(hydroxymethyl)-1-benzothiophene-3-sulfonamide
PubChem CID115409006
Molecular FormulaC11H11F2NO3S2
Molecular Weight307.34 g/mol
Exact Mass307.01
IUPAC NameN-(2,2-difluoroethyl)-2-(hydroxymethyl)-1-benzothiophene-3-sulfonamide
SMILESO=S(=O)(NCC(F)F)c1c(CO)sc2ccccc12
InChIInChI=1S/C11H11F2NO3S2/c12-10(13)5-14-19(16,17)11-7-3-1-2-4-8(7)18-9(11)6-15/h1-4,10,14-15H,5-6H2
InChIKeyJHQUVJONPRXMIC-UHFFFAOYSA-N
XLogP1.94
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoroethyl)-2-(hydroxymethyl)-1-benzothiophene-3-sulfonamide?
The IUPAC name of N-(2,2-difluoroethyl)-2-(hydroxymethyl)-1-benzothiophene-3-sulfonamide (CID 115409006) is N-(2,2-difluoroethyl)-2-(hydroxymethyl)-1-benzothiophene-3-sulfonamide.
What is the SMILES notation for N-(2,2-difluoroethyl)-2-(hydroxymethyl)-1-benzothiophene-3-sulfonamide?
The canonical SMILES for N-(2,2-difluoroethyl)-2-(hydroxymethyl)-1-benzothiophene-3-sulfonamide is O=S(=O)(NCC(F)F)c1c(CO)sc2ccccc12.
What is the InChIKey of N-(2,2-difluoroethyl)-2-(hydroxymethyl)-1-benzothiophene-3-sulfonamide?
The InChIKey is JHQUVJONPRXMIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2NO3S2/c12-10(13)5-14-19(16,17)11-7-3-1-2-4-8(7)18-9(11)6-15/h1-4,10,14-15H,5-6H2.
What are the key properties of N-(2,2-difluoroethyl)-2-(hydroxymethyl)-1-benzothiophene-3-sulfonamide?
N-(2,2-difluoroethyl)-2-(hydroxymethyl)-1-benzothiophene-3-sulfonamide has a molecular weight of 307.34 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoroethyl)-2-(hydroxymethyl)-1-benzothiophene-3-sulfonamide is sourced from PubChem (CID 115409006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).