[[4-[2-(benzenesulfonamido)ethyl]-2-bromophenyl]-difluoromethyl]phosphonic acid

C15H15BrF2NO5PS — CID 11677150

IUPAC[[4-[2-(benzenesulfonamido)ethyl]-2-bromophenyl]-difluoromethyl]phosphonic acid
SMILESO=P(O)(O)C(F)(F)c1ccc(CCNS(=O)(=O)c2ccccc2)cc1Br
InChIInChI=1S/C15H15BrF2NO5PS/c16-14-10-11(6-7-13(14)15(17,18)25(20,21)22)8-9-19-26(23,24)12-4-2-1-3-5-12/h1-7,10,19H,8-9H2,(H2,20,21,22)
InChIKeyWBVSNDWAWDBMFO-UHFFFAOYSA-N
MW470.23 g/mol
LogP3.20
Rot. Bonds7

About [[4-[2-(benzenesulfonamido)ethyl]-2-bromophenyl]-difluoromethyl]phosphonic acid

[[4-[2-(benzenesulfonamido)ethyl]-2-bromophenyl]-difluoromethyl]phosphonic acid (PubChem CID 11677150) has the molecular formula C15H15BrF2NO5PS and a molecular weight of 470.23 g/mol. Its IUPAC name is [[4-[2-(benzenesulfonamido)ethyl]-2-bromophenyl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[4-[2-(benzenesulfonamido)ethyl]-2-bromophenyl]-difluoromethyl]phosphonic acid
PubChem CID11677150
Molecular FormulaC15H15BrF2NO5PS
Molecular Weight470.23 g/mol
Exact Mass468.96
IUPAC Name[[4-[2-(benzenesulfonamido)ethyl]-2-bromophenyl]-difluoromethyl]phosphonic acid
SMILESO=P(O)(O)C(F)(F)c1ccc(CCNS(=O)(=O)c2ccccc2)cc1Br
InChIInChI=1S/C15H15BrF2NO5PS/c16-14-10-11(6-7-13(14)15(17,18)25(20,21)22)8-9-19-26(23,24)12-4-2-1-3-5-12/h1-7,10,19H,8-9H2,(H2,20,21,22)
InChIKeyWBVSNDWAWDBMFO-UHFFFAOYSA-N
XLogP3.20
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.23
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3,4-dihydroxyphenyl)ethyl]benzenesulfonamide
CID 90129375
[[2-bromo-4-(ethylaminomethyl)phenyl]-difluoromethyl]phosphonic acid
CID 11681703
3-(benzenesulfonamido)-N-[2-(3-bromo-4-fluorophenyl)ethyl]propanamide
CID 52703842
2-amino-3-[3-bromo-4-[difluoro(phosphono)methyl]phenyl]propanoic acid
CID 11667898
2-[4-[2-(benzenesulfonamido)ethyl]phenyl]acetamide
CID 54332606
N-[2-(5-bromo-3-pyridinyl)ethyl]benzenesulfonamide
CID 90765616
[[2-bromo-4-[(2-methoxycarbonylphenyl)methyl]phenyl]-difluoromethyl]phosphonic acid
CID 91295352
[[2-bromo-4-[(4-fluorophenoxy)methyl]phenyl]-difluoromethyl]phosphonic acid
CID 10179796
[[2-bromo-4-[[2-(3-methylsulfonylphenyl)cyclopropyl]methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid
CID 18342283
disodium;[[2-bromo-4-[[(E)-3-(3-methylsulfonylphenyl)prop-2-enyl]sulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid;hydride
CID 173246139
3-(benzenesulfonyl)-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide
CID 11978172
N-[2-[4-(3-fluorobenzoyl)phenyl]ethyl]benzenesulfonamide
CID 174893416

Frequently Asked Questions

What is the IUPAC name of [[4-[2-(benzenesulfonamido)ethyl]-2-bromophenyl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[4-[2-(benzenesulfonamido)ethyl]-2-bromophenyl]-difluoromethyl]phosphonic acid (CID 11677150) is [[4-[2-(benzenesulfonamido)ethyl]-2-bromophenyl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[4-[2-(benzenesulfonamido)ethyl]-2-bromophenyl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[4-[2-(benzenesulfonamido)ethyl]-2-bromophenyl]-difluoromethyl]phosphonic acid is O=P(O)(O)C(F)(F)c1ccc(CCNS(=O)(=O)c2ccccc2)cc1Br.
What is the InChIKey of [[4-[2-(benzenesulfonamido)ethyl]-2-bromophenyl]-difluoromethyl]phosphonic acid?
The InChIKey is WBVSNDWAWDBMFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrF2NO5PS/c16-14-10-11(6-7-13(14)15(17,18)25(20,21)22)8-9-19-26(23,24)12-4-2-1-3-5-12/h1-7,10,19H,8-9H2,(H2,20,21,22).
What are the key properties of [[4-[2-(benzenesulfonamido)ethyl]-2-bromophenyl]-difluoromethyl]phosphonic acid?
[[4-[2-(benzenesulfonamido)ethyl]-2-bromophenyl]-difluoromethyl]phosphonic acid has a molecular weight of 470.23 g/mol, XLogP of 3.20, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[2-(benzenesulfonamido)ethyl]-2-bromophenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 11677150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).