[5-bromo-2-fluoro-3-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methanol

C13H15BrFNO3S — CID 114413814

IUPAC[5-bromo-2-fluoro-3-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methanol
SMILESCC1=CCN(S(=O)(=O)c2cc(Br)cc(CO)c2F)CC1
InChIInChI=1S/C13H15BrFNO3S/c1-9-2-4-16(5-3-9)20(18,19)12-7-11(14)6-10(8-17)13(12)15/h2,6-7,17H,3-5,8H2,1H3
InChIKeyAPWUAFBBVUNMFN-UHFFFAOYSA-N
MW364.24 g/mol
LogP2.42
Rot. Bonds3

About [5-bromo-2-fluoro-3-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methanol

[5-bromo-2-fluoro-3-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methanol (PubChem CID 114413814) has the molecular formula C13H15BrFNO3S and a molecular weight of 364.24 g/mol. Its IUPAC name is [5-bromo-2-fluoro-3-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methanol.

Molecular Properties

Compound Name[5-bromo-2-fluoro-3-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methanol
PubChem CID114413814
Molecular FormulaC13H15BrFNO3S
Molecular Weight364.24 g/mol
Exact Mass362.99
IUPAC Name[5-bromo-2-fluoro-3-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methanol
SMILESCC1=CCN(S(=O)(=O)c2cc(Br)cc(CO)c2F)CC1
InChIInChI=1S/C13H15BrFNO3S/c1-9-2-4-16(5-3-9)20(18,19)12-7-11(14)6-10(8-17)13(12)15/h2,6-7,17H,3-5,8H2,1H3
InChIKeyAPWUAFBBVUNMFN-UHFFFAOYSA-N
XLogP2.42
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.24
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-bromo-2-fluoro-3-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methanol?
The IUPAC name of [5-bromo-2-fluoro-3-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methanol (CID 114413814) is [5-bromo-2-fluoro-3-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methanol.
What is the SMILES notation for [5-bromo-2-fluoro-3-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methanol?
The canonical SMILES for [5-bromo-2-fluoro-3-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methanol is CC1=CCN(S(=O)(=O)c2cc(Br)cc(CO)c2F)CC1.
What is the InChIKey of [5-bromo-2-fluoro-3-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methanol?
The InChIKey is APWUAFBBVUNMFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFNO3S/c1-9-2-4-16(5-3-9)20(18,19)12-7-11(14)6-10(8-17)13(12)15/h2,6-7,17H,3-5,8H2,1H3.
What are the key properties of [5-bromo-2-fluoro-3-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methanol?
[5-bromo-2-fluoro-3-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methanol has a molecular weight of 364.24 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-2-fluoro-3-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methanol is sourced from PubChem (CID 114413814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).