3-bromo-N-(2,2-difluoro-3-hydroxypropyl)-4-methoxybenzenesulfonamide

C10H12BrF2NO4S — CID 104858845

IUPAC3-bromo-N-(2,2-difluoro-3-hydroxypropyl)-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCC(F)(F)CO)cc1Br
InChIInChI=1S/C10H12BrF2NO4S/c1-18-9-3-2-7(4-8(9)11)19(16,17)14-5-10(12,13)6-15/h2-4,14-15H,5-6H2,1H3
InChIKeySMMNNGRRPPFHEX-UHFFFAOYSA-N
MW360.18 g/mol
LogP1.36
Rot. Bonds6

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

3-bromo-N-(2,2-difluoro-3-hydroxypropyl)-4-methoxybenzenesulfonamide (PubChem CID 104858845) has the molecular formula C10H12BrF2NO4S and a molecular weight of 360.18 g/mol. Its IUPAC name is 3-bromo-N-(2,2-difluoro-3-hydroxypropyl)-4-methoxybenzenesulfonamide.

Molecular Properties

Compound Name3-bromo-N-(2,2-difluoro-3-hydroxypropyl)-4-methoxybenzenesulfonamide
PubChem CID104858845
Molecular FormulaC10H12BrF2NO4S
Molecular Weight360.18 g/mol
Exact Mass358.96
IUPAC Name3-bromo-N-(2,2-difluoro-3-hydroxypropyl)-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCC(F)(F)CO)cc1Br
InChIInChI=1S/C10H12BrF2NO4S/c1-18-9-3-2-7(4-8(9)11)19(16,17)14-5-10(12,13)6-15/h2-4,14-15H,5-6H2,1H3
InChIKeySMMNNGRRPPFHEX-UHFFFAOYSA-N
XLogP1.36
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.18
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-N-(2,2-difluoro-3-hydroxypropyl)-3-methylbenzenesulfonamide
CID 106165658
3-bromo-N-(2-hydroxy-4-methoxy-2-methylbutyl)-4-methoxybenzenesulfonamide
CID 103834939
N-(3-amino-2,2-difluoropropyl)-3,4-dimethoxybenzenesulfonamide
CID 114384146
3-bromo-N-(6-hydroxyhexyl)-4-methoxybenzenesulfonamide
CID 103918422
3-fluoro-N-(3-hydroxy-2,2-dimethylpropyl)-4-methoxybenzenesulfonamide
CID 115363072
3-bromo-4-methoxy-N-(2-methoxyethyl)benzenesulfonamide
CID 2880554
3-bromo-4-methoxy-N-prop-2-enylbenzenesulfonamide
CID 2263565
N-[2-[(3-bromo-4-methoxyphenyl)sulfonylamino]ethyl]acetamide
CID 31391788
3-bromo-4-methoxy-N-(2,3,3-trimethylbutyl)benzenesulfonamide
CID 78966879
3-bromo-4-methoxy-N-[(1-methylcyclopropyl)methyl]benzenesulfonamide
CID 103723853
N-(2-aminopropyl)-3-bromo-4-methoxybenzenesulfonamide
CID 63733775
N-(3-amino-2,2-difluoropropyl)-4-fluoro-3-methoxybenzenesulfonamide
CID 120713011

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(2,2-difluoro-3-hydroxypropyl)-4-methoxybenzenesulfonamide?
The IUPAC name of 3-bromo-N-(2,2-difluoro-3-hydroxypropyl)-4-methoxybenzenesulfonamide (CID 104858845) is 3-bromo-N-(2,2-difluoro-3-hydroxypropyl)-4-methoxybenzenesulfonamide.
What is the SMILES notation for 3-bromo-N-(2,2-difluoro-3-hydroxypropyl)-4-methoxybenzenesulfonamide?
The canonical SMILES for 3-bromo-N-(2,2-difluoro-3-hydroxypropyl)-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)NCC(F)(F)CO)cc1Br.
What is the InChIKey of 3-bromo-N-(2,2-difluoro-3-hydroxypropyl)-4-methoxybenzenesulfonamide?
The InChIKey is SMMNNGRRPPFHEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrF2NO4S/c1-18-9-3-2-7(4-8(9)11)19(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)-4-methoxybenzenesulfonamide?
3-bromo-N-(2,2-difluoro-3-hydroxypropyl)-4-methoxybenzenesulfonamide has a molecular weight of 360.18 g/mol, XLogP of 1.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(2,2-difluoro-3-hydroxypropyl)-4-methoxybenzenesulfonamide is sourced from PubChem (CID 104858845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).