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

C14H21NO4S — CID 114460972

IUPAC[5-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]furan-2-yl]methanol
SMILESCC(C)(C)C1=CCN(S(=O)(=O)c2ccc(CO)o2)CC1
InChIInChI=1S/C14H21NO4S/c1-14(2,3)11-6-8-15(9-7-11)20(17,18)13-5-4-12(10-16)19-13/h4-6,16H,7-10H2,1-3H3
InChIKeyXNKIVPMYTCFARE-UHFFFAOYSA-N
MW299.39 g/mol
LogP2.14
Rot. Bonds3

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

[5-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]furan-2-yl]methanol (PubChem CID 114460972) has the molecular formula C14H21NO4S and a molecular weight of 299.39 g/mol. Its IUPAC name is [5-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]furan-2-yl]methanol.

Molecular Properties

Compound Name[5-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]furan-2-yl]methanol
PubChem CID114460972
Molecular FormulaC14H21NO4S
Molecular Weight299.39 g/mol
Exact Mass299.12
IUPAC Name[5-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]furan-2-yl]methanol
SMILESCC(C)(C)C1=CCN(S(=O)(=O)c2ccc(CO)o2)CC1
InChIInChI=1S/C14H21NO4S/c1-14(2,3)11-6-8-15(9-7-11)20(17,18)13-5-4-12(10-16)19-13/h4-6,16H,7-10H2,1-3H3
InChIKeyXNKIVPMYTCFARE-UHFFFAOYSA-N
XLogP2.14
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 52.14
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-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-4-chloroaniline
CID 114459734
2-[5-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]thiophen-2-yl]ethanol
CID 114460980
4-tert-butyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine
CID 153307532
4-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-2-methylaniline
CID 114459742
[4-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methanamine
CID 114460479
[3-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-4-methylthiophen-2-yl]methanol
CID 102750275
5-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-2-chloropyridine
CID 115774315
3-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]thiophene-2-carboxylic acid
CID 114459835
5-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-2-fluoroaniline
CID 114459716
[5-bromo-4-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]furan-2-yl]methanol
CID 114413836
[5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)furan-2-yl]methanol
CID 115562691
2-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]propanoic acid
CID 114459831

Frequently Asked Questions

What is the IUPAC name of [5-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]furan-2-yl]methanol?
The IUPAC name of [5-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]furan-2-yl]methanol (CID 114460972) is [5-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]furan-2-yl]methanol.
What is the SMILES notation for [5-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]furan-2-yl]methanol?
The canonical SMILES for [5-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]furan-2-yl]methanol is CC(C)(C)C1=CCN(S(=O)(=O)c2ccc(CO)o2)CC1.
What is the InChIKey of [5-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]furan-2-yl]methanol?
The InChIKey is XNKIVPMYTCFARE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4S/c1-14(2,3)11-6-8-15(9-7-11)20(17,18)13-5-4-12(10-16)19-13/h4-6,16H,7-10H2,1-3H3.
What are the key properties of [5-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]furan-2-yl]methanol?
[5-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]furan-2-yl]methanol has a molecular weight of 299.39 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]furan-2-yl]methanol is sourced from PubChem (CID 114460972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).