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

C14H18BrNO4S — CID 114413865

IUPAC[4-bromo-3-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]methanol
SMILESCOCC1=CCN(S(=O)(=O)c2cc(CO)ccc2Br)CC1
InChIInChI=1S/C14H18BrNO4S/c1-20-10-11-4-6-16(7-5-11)21(18,19)14-8-12(9-17)2-3-13(14)15/h2-4,8,17H,5-7,9-10H2,1H3
InChIKeyLMCXFWADVSMXOU-UHFFFAOYSA-N
MW376.27 g/mol
LogP1.91
Rot. Bonds5

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

[4-bromo-3-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]methanol (PubChem CID 114413865) has the molecular formula C14H18BrNO4S and a molecular weight of 376.27 g/mol. Its IUPAC name is [4-bromo-3-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]methanol.

Molecular Properties

Compound Name[4-bromo-3-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]methanol
PubChem CID114413865
Molecular FormulaC14H18BrNO4S
Molecular Weight376.27 g/mol
Exact Mass375.01
IUPAC Name[4-bromo-3-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]methanol
SMILESCOCC1=CCN(S(=O)(=O)c2cc(CO)ccc2Br)CC1
InChIInChI=1S/C14H18BrNO4S/c1-20-10-11-4-6-16(7-5-11)21(18,19)14-8-12(9-17)2-3-13(14)15/h2-4,8,17H,5-7,9-10H2,1H3
InChIKeyLMCXFWADVSMXOU-UHFFFAOYSA-N
XLogP1.91
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.27
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-5-(hydroxymethyl)-N-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 65728832
2-bromo-5-(hydroxymethyl)-N-methyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide
CID 65733198
2-bromo-N-ethyl-5-(hydroxymethyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 65735681
2-bromo-5-(hydroxymethyl)-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 65735889
2-bromo-5-(hydroxymethyl)-N-propyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 65736271
2-bromo-N-cyclopropyl-5-(hydroxymethyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 65736652
5-bromo-N-butyl-N-ethyl-2-fluoro-3-(hydroxymethyl)benzenesulfonamide
CID 65751884
5-bromo-N-ethyl-2-fluoro-3-(hydroxymethyl)-N-(2-methylprop-2-enyl)benzenesulfonamide
CID 65752839
5-bromo-2-fluoro-3-(hydroxymethyl)-N-prop-2-enyl-N-propylbenzenesulfonamide
CID 81819322
[5-bromo-2-fluoro-3-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methanol
CID 106317050
[5-bromo-3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-2-fluorophenyl]methanol
CID 114413751
[5-bromo-2-fluoro-3-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methanol
CID 114413814

Frequently Asked Questions

What is the IUPAC name of [4-bromo-3-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]methanol?
The IUPAC name of [4-bromo-3-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]methanol (CID 114413865) is [4-bromo-3-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]methanol.
What is the SMILES notation for [4-bromo-3-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]methanol?
The canonical SMILES for [4-bromo-3-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]methanol is COCC1=CCN(S(=O)(=O)c2cc(CO)ccc2Br)CC1.
What is the InChIKey of [4-bromo-3-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]methanol?
The InChIKey is LMCXFWADVSMXOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO4S/c1-20-10-11-4-6-16(7-5-11)21(18,19)14-8-12(9-17)2-3-13(14)15/h2-4,8,17H,5-7,9-10H2,1H3.
What are the key properties of [4-bromo-3-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]methanol?
[4-bromo-3-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]methanol has a molecular weight of 376.27 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-3-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]methanol is sourced from PubChem (CID 114413865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).