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

C11H14BrNO4S — CID 114413836

IUPAC[5-bromo-4-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]furan-2-yl]methanol
SMILESCC1=CCN(S(=O)(=O)c2cc(CO)oc2Br)CC1
InChIInChI=1S/C11H14BrNO4S/c1-8-2-4-13(5-3-8)18(15,16)10-6-9(7-14)17-11(10)12/h2,6,14H,3-5,7H2,1H3
InChIKeyVWHQWXUQGLJADM-UHFFFAOYSA-N
MW336.21 g/mol
LogP1.88
Rot. Bonds3

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

[5-bromo-4-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]furan-2-yl]methanol (PubChem CID 114413836) has the molecular formula C11H14BrNO4S and a molecular weight of 336.21 g/mol. Its IUPAC name is [5-bromo-4-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]furan-2-yl]methanol.

Molecular Properties

Compound Name[5-bromo-4-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]furan-2-yl]methanol
PubChem CID114413836
Molecular FormulaC11H14BrNO4S
Molecular Weight336.21 g/mol
Exact Mass334.98
IUPAC Name[5-bromo-4-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]furan-2-yl]methanol
SMILESCC1=CCN(S(=O)(=O)c2cc(CO)oc2Br)CC1
InChIInChI=1S/C11H14BrNO4S/c1-8-2-4-13(5-3-8)18(15,16)10-6-9(7-14)17-11(10)12/h2,6,14H,3-5,7H2,1H3
InChIKeyVWHQWXUQGLJADM-UHFFFAOYSA-N
XLogP1.88
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.21
LogP ≤ 51.88
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

5-Bromo-4-[propyl(2,2,2-trifluoroethyl)sulfamoyl]furan-2-carboxylic acid
CID 62828488
5-Bromo-4-[propan-2-yl(2,2,2-trifluoroethyl)sulfamoyl]furan-2-carboxylic acid
CID 62828832
5-Bromo-4-[methyl(2,2,2-trifluoroethyl)sulfamoyl]furan-2-carboxylic acid
CID 62829351
5-Bromo-4-[2-hydroxyethyl(2,2,2-trifluoroethyl)sulfamoyl]furan-2-carboxylic acid
CID 62830575
5-Bromo-4-[ethyl(2,2,2-trifluoroethyl)sulfamoyl]furan-2-carboxylic acid
CID 62831104
5-Bromo-4-[methyl(3,3,3-trifluoropropyl)sulfamoyl]furan-2-carboxylic acid
CID 65534042
N-ethyl-5-(hydroxymethyl)-N-(2,2,2-trifluoroethyl)furan-2-sulfonamide
CID 65593293
5-(hydroxymethyl)-N-propyl-N-(2,2,2-trifluoroethyl)furan-2-sulfonamide
CID 65593485
5-(hydroxymethyl)-N-methyl-N-(3,3,3-trifluoropropyl)furan-2-sulfonamide
CID 65594079
5-(hydroxymethyl)-N-methyl-N-(2,2,2-trifluoroethyl)furan-2-sulfonamide
CID 65595413
2-bromo-5-(hydroxymethyl)-N-methyl-N-(2,2,2-trifluoroethyl)furan-3-sulfonamide
CID 65729022
5-(hydroxymethyl)-N,2-dimethyl-N-(3,3,3-trifluoropropyl)furan-3-sulfonamide
CID 65732426

Frequently Asked Questions

What is the IUPAC name of [5-bromo-4-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]furan-2-yl]methanol?
The IUPAC name of [5-bromo-4-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]furan-2-yl]methanol (CID 114413836) is [5-bromo-4-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]furan-2-yl]methanol.
What is the SMILES notation for [5-bromo-4-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]furan-2-yl]methanol?
The canonical SMILES for [5-bromo-4-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]furan-2-yl]methanol is CC1=CCN(S(=O)(=O)c2cc(CO)oc2Br)CC1.
What is the InChIKey of [5-bromo-4-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]furan-2-yl]methanol?
The InChIKey is VWHQWXUQGLJADM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO4S/c1-8-2-4-13(5-3-8)18(15,16)10-6-9(7-14)17-11(10)12/h2,6,14H,3-5,7H2,1H3.
What are the key properties of [5-bromo-4-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]furan-2-yl]methanol?
[5-bromo-4-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]furan-2-yl]methanol has a molecular weight of 336.21 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-4-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]furan-2-yl]methanol is sourced from PubChem (CID 114413836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).