[3-bromo-4-(2-ethylazepan-1-yl)sulfonylphenyl]methanol

C15H22BrNO3S — CID 104692826

IUPAC[3-bromo-4-(2-ethylazepan-1-yl)sulfonylphenyl]methanol
SMILESCCC1CCCCCN1S(=O)(=O)c1ccc(CO)cc1Br
InChIInChI=1S/C15H22BrNO3S/c1-2-13-6-4-3-5-9-17(13)21(19,20)15-8-7-12(11-18)10-14(15)16/h7-8,10,13,18H,2-6,9,11H2,1H3
InChIKeyOBHQKOUHVDMZJH-UHFFFAOYSA-N
MW376.32 g/mol
LogP3.28
Rot. Bonds4

About [3-bromo-4-(2-ethylazepan-1-yl)sulfonylphenyl]methanol

[3-bromo-4-(2-ethylazepan-1-yl)sulfonylphenyl]methanol (PubChem CID 104692826) has the molecular formula C15H22BrNO3S and a molecular weight of 376.32 g/mol. Its IUPAC name is [3-bromo-4-(2-ethylazepan-1-yl)sulfonylphenyl]methanol.

Molecular Properties

Compound Name[3-bromo-4-(2-ethylazepan-1-yl)sulfonylphenyl]methanol
PubChem CID104692826
Molecular FormulaC15H22BrNO3S
Molecular Weight376.32 g/mol
Exact Mass375.05
IUPAC Name[3-bromo-4-(2-ethylazepan-1-yl)sulfonylphenyl]methanol
SMILESCCC1CCCCCN1S(=O)(=O)c1ccc(CO)cc1Br
InChIInChI=1S/C15H22BrNO3S/c1-2-13-6-4-3-5-9-17(13)21(19,20)15-8-7-12(11-18)10-14(15)16/h7-8,10,13,18H,2-6,9,11H2,1H3
InChIKeyOBHQKOUHVDMZJH-UHFFFAOYSA-N
XLogP3.28
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.32
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[5-bromo-4-(2-ethylazepan-1-yl)sulfonylfuran-2-yl]methanol
CID 104692787
3-bromo-4-(2-ethylpyrrolidin-1-yl)sulfonylaniline
CID 54882786
1-(4-bromo-2-chlorophenyl)sulfonyl-2-ethylpiperidine
CID 42999354
[1-[4-(aminomethyl)-2-methylphenyl]sulfonylpiperidin-2-yl]methanol
CID 106996722
1-[4-(2-ethylpiperidin-1-yl)sulfonyl-3-fluorophenyl]-N-methylmethanamine
CID 79179008
[5-(2-ethylazepan-1-yl)sulfonylfuran-2-yl]methanol
CID 104692778
[4-(2-propylpiperidin-1-yl)sulfonylphenyl]methanol
CID 83057310
[1-(2,5-dibromo-4-methylphenyl)sulfonylpyrrolidin-2-yl]methanol
CID 81326897
2-(bromomethyl)-1-(2,5-dibromo-4-methylphenyl)sulfonylpiperidine
CID 81327929
5-bromo-4-(2-ethylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid
CID 43266325
[2-(2-ethylazepan-1-yl)sulfonylphenyl]methanamine
CID 104689604
4-chloro-3-[(2R)-2-ethylpiperidin-1-yl]sulfonylbenzoic acid
CID 93267676

Frequently Asked Questions

What is the IUPAC name of [3-bromo-4-(2-ethylazepan-1-yl)sulfonylphenyl]methanol?
The IUPAC name of [3-bromo-4-(2-ethylazepan-1-yl)sulfonylphenyl]methanol (CID 104692826) is [3-bromo-4-(2-ethylazepan-1-yl)sulfonylphenyl]methanol.
What is the SMILES notation for [3-bromo-4-(2-ethylazepan-1-yl)sulfonylphenyl]methanol?
The canonical SMILES for [3-bromo-4-(2-ethylazepan-1-yl)sulfonylphenyl]methanol is CCC1CCCCCN1S(=O)(=O)c1ccc(CO)cc1Br.
What is the InChIKey of [3-bromo-4-(2-ethylazepan-1-yl)sulfonylphenyl]methanol?
The InChIKey is OBHQKOUHVDMZJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO3S/c1-2-13-6-4-3-5-9-17(13)21(19,20)15-8-7-12(11-18)10-14(15)16/h7-8,10,13,18H,2-6,9,11H2,1H3.
What are the key properties of [3-bromo-4-(2-ethylazepan-1-yl)sulfonylphenyl]methanol?
[3-bromo-4-(2-ethylazepan-1-yl)sulfonylphenyl]methanol has a molecular weight of 376.32 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-4-(2-ethylazepan-1-yl)sulfonylphenyl]methanol is sourced from PubChem (CID 104692826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).