3-bromo-N-(2,2-difluoro-3-hydroxypropyl)-2-methylbenzenesulfonamide

C10H12BrF2NO3S — CID 132971656

IUPAC3-bromo-N-(2,2-difluoro-3-hydroxypropyl)-2-methylbenzenesulfonamide
SMILESCc1c(Br)cccc1S(=O)(=O)NCC(F)(F)CO
InChIInChI=1S/C10H12BrF2NO3S/c1-7-8(11)3-2-4-9(7)18(16,17)14-5-10(12,13)6-15/h2-4,14-15H,5-6H2,1H3
InChIKeyYGSUTAHUUVCKCI-UHFFFAOYSA-N
MW344.18 g/mol
LogP1.66
Rot. Bonds5

About 3-bromo-N-(2,2-difluoro-3-hydroxypropyl)-2-methylbenzenesulfonamide

3-bromo-N-(2,2-difluoro-3-hydroxypropyl)-2-methylbenzenesulfonamide (PubChem CID 132971656) has the molecular formula C10H12BrF2NO3S and a molecular weight of 344.18 g/mol. Its IUPAC name is 3-bromo-N-(2,2-difluoro-3-hydroxypropyl)-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-bromo-N-(2,2-difluoro-3-hydroxypropyl)-2-methylbenzenesulfonamide
PubChem CID132971656
Molecular FormulaC10H12BrF2NO3S
Molecular Weight344.18 g/mol
Exact Mass342.97
IUPAC Name3-bromo-N-(2,2-difluoro-3-hydroxypropyl)-2-methylbenzenesulfonamide
SMILESCc1c(Br)cccc1S(=O)(=O)NCC(F)(F)CO
InChIInChI=1S/C10H12BrF2NO3S/c1-7-8(11)3-2-4-9(7)18(16,17)14-5-10(12,13)6-15/h2-4,14-15H,5-6H2,1H3
InChIKeyYGSUTAHUUVCKCI-UHFFFAOYSA-N
XLogP1.66
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.18
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(2,2-difluoro-3-hydroxypropyl)-2-methylbenzenesulfonamide?
The IUPAC name of 3-bromo-N-(2,2-difluoro-3-hydroxypropyl)-2-methylbenzenesulfonamide (CID 132971656) is 3-bromo-N-(2,2-difluoro-3-hydroxypropyl)-2-methylbenzenesulfonamide.
What is the SMILES notation for 3-bromo-N-(2,2-difluoro-3-hydroxypropyl)-2-methylbenzenesulfonamide?
The canonical SMILES for 3-bromo-N-(2,2-difluoro-3-hydroxypropyl)-2-methylbenzenesulfonamide is Cc1c(Br)cccc1S(=O)(=O)NCC(F)(F)CO.
What is the InChIKey of 3-bromo-N-(2,2-difluoro-3-hydroxypropyl)-2-methylbenzenesulfonamide?
The InChIKey is YGSUTAHUUVCKCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrF2NO3S/c1-7-8(11)3-2-4-9(7)18(16,17)14-5-10(12,13)6-15/h2-4,14-15H,5-6H2,1H3.
What are the key properties of 3-bromo-N-(2,2-difluoro-3-hydroxypropyl)-2-methylbenzenesulfonamide?
3-bromo-N-(2,2-difluoro-3-hydroxypropyl)-2-methylbenzenesulfonamide has a molecular weight of 344.18 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(2,2-difluoro-3-hydroxypropyl)-2-methylbenzenesulfonamide is sourced from PubChem (CID 132971656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).