[5-bromo-4-(2-ethylazepan-1-yl)sulfonylfuran-2-yl]methanol

C13H20BrNO4S — CID 104692787

IUPAC[5-bromo-4-(2-ethylazepan-1-yl)sulfonylfuran-2-yl]methanol
SMILESCCC1CCCCCN1S(=O)(=O)c1cc(CO)oc1Br
InChIInChI=1S/C13H20BrNO4S/c1-2-10-6-4-3-5-7-15(10)20(17,18)12-8-11(9-16)19-13(12)14/h8,10,16H,2-7,9H2,1H3
InChIKeyQDBZQMMJJYCITI-UHFFFAOYSA-N
MW366.28 g/mol
LogP2.88
Rot. Bonds4

About [5-bromo-4-(2-ethylazepan-1-yl)sulfonylfuran-2-yl]methanol

[5-bromo-4-(2-ethylazepan-1-yl)sulfonylfuran-2-yl]methanol (PubChem CID 104692787) has the molecular formula C13H20BrNO4S and a molecular weight of 366.28 g/mol. Its IUPAC name is [5-bromo-4-(2-ethylazepan-1-yl)sulfonylfuran-2-yl]methanol.

Molecular Properties

Compound Name[5-bromo-4-(2-ethylazepan-1-yl)sulfonylfuran-2-yl]methanol
PubChem CID104692787
Molecular FormulaC13H20BrNO4S
Molecular Weight366.28 g/mol
Exact Mass365.03
IUPAC Name[5-bromo-4-(2-ethylazepan-1-yl)sulfonylfuran-2-yl]methanol
SMILESCCC1CCCCCN1S(=O)(=O)c1cc(CO)oc1Br
InChIInChI=1S/C13H20BrNO4S/c1-2-10-6-4-3-5-7-15(10)20(17,18)12-8-11(9-16)19-13(12)14/h8,10,16H,2-7,9H2,1H3
InChIKeyQDBZQMMJJYCITI-UHFFFAOYSA-N
XLogP2.88
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.28
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[5-(2-ethylazepan-1-yl)sulfonylfuran-2-yl]methanol
CID 104692778
[3-bromo-4-(2-ethylazepan-1-yl)sulfonylphenyl]methanol
CID 104692826
1-[5-(chloromethyl)-2-methylfuran-3-yl]sulfonyl-2-ethylazepane
CID 104692858
N-[[5-(2-ethylazepan-1-yl)sulfonylfuran-2-yl]methyl]ethanamine
CID 104692777
1-(4-bromo-2-chlorophenyl)sulfonyl-2-ethylpiperidine
CID 42999354
5-bromo-4-(2-ethylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid
CID 43266325
4-chloro-3-(2-ethylazepan-1-yl)sulfonylbenzonitrile
CID 104689863
[2-(2-ethylazepan-1-yl)sulfonylphenyl]methanamine
CID 104689604
5-chloro-3-(2-ethylazepan-1-yl)sulfonyl-2-methylaniline
CID 114380157
4-chloro-3-[(2R)-2-ethylpiperidin-1-yl]sulfonylbenzoic acid
CID 93267676
[5-bromo-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)furan-2-yl]methanol
CID 66371324
[4-(2-ethylpiperidin-1-yl)sulfonyl-1,5-dimethylpyrrol-2-yl]-pyrrolidin-1-ylmethanone
CID 53068605

Frequently Asked Questions

What is the IUPAC name of [5-bromo-4-(2-ethylazepan-1-yl)sulfonylfuran-2-yl]methanol?
The IUPAC name of [5-bromo-4-(2-ethylazepan-1-yl)sulfonylfuran-2-yl]methanol (CID 104692787) is [5-bromo-4-(2-ethylazepan-1-yl)sulfonylfuran-2-yl]methanol.
What is the SMILES notation for [5-bromo-4-(2-ethylazepan-1-yl)sulfonylfuran-2-yl]methanol?
The canonical SMILES for [5-bromo-4-(2-ethylazepan-1-yl)sulfonylfuran-2-yl]methanol is CCC1CCCCCN1S(=O)(=O)c1cc(CO)oc1Br.
What is the InChIKey of [5-bromo-4-(2-ethylazepan-1-yl)sulfonylfuran-2-yl]methanol?
The InChIKey is QDBZQMMJJYCITI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO4S/c1-2-10-6-4-3-5-7-15(10)20(17,18)12-8-11(9-16)19-13(12)14/h8,10,16H,2-7,9H2,1H3.
What are the key properties of [5-bromo-4-(2-ethylazepan-1-yl)sulfonylfuran-2-yl]methanol?
[5-bromo-4-(2-ethylazepan-1-yl)sulfonylfuran-2-yl]methanol has a molecular weight of 366.28 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-4-(2-ethylazepan-1-yl)sulfonylfuran-2-yl]methanol is sourced from PubChem (CID 104692787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).