2-bromo-N-(3,3-difluoro-2-hydroxypropyl)-4,5-dimethoxybenzenesulfonamide

C11H14BrF2NO5S — CID 103836798

IUPAC2-bromo-N-(3,3-difluoro-2-hydroxypropyl)-4,5-dimethoxybenzenesulfonamide
SMILESCOc1cc(Br)c(S(=O)(=O)NCC(O)C(F)F)cc1OC
InChIInChI=1S/C11H14BrF2NO5S/c1-19-8-3-6(12)10(4-9(8)20-2)21(17,18)15-5-7(16)11(13)14/h3-4,7,11,15-16H,5H2,1-2H3
InChIKeyAHUBXRQPVSZHOI-UHFFFAOYSA-N
MW390.20 g/mol
LogP1.37
Rot. Bonds7

About 2-bromo-N-(3,3-difluoro-2-hydroxypropyl)-4,5-dimethoxybenzenesulfonamide

2-bromo-N-(3,3-difluoro-2-hydroxypropyl)-4,5-dimethoxybenzenesulfonamide (PubChem CID 103836798) has the molecular formula C11H14BrF2NO5S and a molecular weight of 390.20 g/mol. Its IUPAC name is 2-bromo-N-(3,3-difluoro-2-hydroxypropyl)-4,5-dimethoxybenzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-(3,3-difluoro-2-hydroxypropyl)-4,5-dimethoxybenzenesulfonamide
PubChem CID103836798
Molecular FormulaC11H14BrF2NO5S
Molecular Weight390.20 g/mol
Exact Mass388.97
IUPAC Name2-bromo-N-(3,3-difluoro-2-hydroxypropyl)-4,5-dimethoxybenzenesulfonamide
SMILESCOc1cc(Br)c(S(=O)(=O)NCC(O)C(F)F)cc1OC
InChIInChI=1S/C11H14BrF2NO5S/c1-19-8-3-6(12)10(4-9(8)20-2)21(17,18)15-5-7(16)11(13)14/h3-4,7,11,15-16H,5H2,1-2H3
InChIKeyAHUBXRQPVSZHOI-UHFFFAOYSA-N
XLogP1.37
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.20
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(3,3-difluoro-2-hydroxypropyl)-4,5-dimethoxybenzenesulfonamide?
The IUPAC name of 2-bromo-N-(3,3-difluoro-2-hydroxypropyl)-4,5-dimethoxybenzenesulfonamide (CID 103836798) is 2-bromo-N-(3,3-difluoro-2-hydroxypropyl)-4,5-dimethoxybenzenesulfonamide.
What is the SMILES notation for 2-bromo-N-(3,3-difluoro-2-hydroxypropyl)-4,5-dimethoxybenzenesulfonamide?
The canonical SMILES for 2-bromo-N-(3,3-difluoro-2-hydroxypropyl)-4,5-dimethoxybenzenesulfonamide is COc1cc(Br)c(S(=O)(=O)NCC(O)C(F)F)cc1OC.
What is the InChIKey of 2-bromo-N-(3,3-difluoro-2-hydroxypropyl)-4,5-dimethoxybenzenesulfonamide?
The InChIKey is AHUBXRQPVSZHOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrF2NO5S/c1-19-8-3-6(12)10(4-9(8)20-2)21(17,18)15-5-7(16)11(13)14/h3-4,7,11,15-16H,5H2,1-2H3.
What are the key properties of 2-bromo-N-(3,3-difluoro-2-hydroxypropyl)-4,5-dimethoxybenzenesulfonamide?
2-bromo-N-(3,3-difluoro-2-hydroxypropyl)-4,5-dimethoxybenzenesulfonamide has a molecular weight of 390.20 g/mol, XLogP of 1.37, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(3,3-difluoro-2-hydroxypropyl)-4,5-dimethoxybenzenesulfonamide is sourced from PubChem (CID 103836798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).