[3-bromo-4-methyl-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)phenyl]methanol

C14H18BrNO4S — CID 81480778

IUPAC[3-bromo-4-methyl-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)phenyl]methanol
SMILESCc1c(Br)cc(CO)cc1S(=O)(=O)N1CC2CCC(C1)O2
InChIInChI=1S/C14H18BrNO4S/c1-9-13(15)4-10(8-17)5-14(9)21(18,19)16-6-11-2-3-12(7-16)20-11/h4-5,11-12,17H,2-3,6-8H2,1H3
InChIKeyVDHGZAQJZFWGQU-UHFFFAOYSA-N
MW376.27 g/mol
LogP1.80
Rot. Bonds3

About [3-bromo-4-methyl-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)phenyl]methanol

[3-bromo-4-methyl-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)phenyl]methanol (PubChem CID 81480778) has the molecular formula C14H18BrNO4S and a molecular weight of 376.27 g/mol. Its IUPAC name is [3-bromo-4-methyl-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)phenyl]methanol.

Molecular Properties

Compound Name[3-bromo-4-methyl-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)phenyl]methanol
PubChem CID81480778
Molecular FormulaC14H18BrNO4S
Molecular Weight376.27 g/mol
Exact Mass375.01
IUPAC Name[3-bromo-4-methyl-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)phenyl]methanol
SMILESCc1c(Br)cc(CO)cc1S(=O)(=O)N1CC2CCC(C1)O2
InChIInChI=1S/C14H18BrNO4S/c1-9-13(15)4-10(8-17)5-14(9)21(18,19)16-6-11-2-3-12(7-16)20-11/h4-5,11-12,17H,2-3,6-8H2,1H3
InChIKeyVDHGZAQJZFWGQU-UHFFFAOYSA-N
XLogP1.80
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.27
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-bromo-5-(3-methoxypyrrolidin-1-yl)sulfonyl-4-methylphenyl]methanol
CID 103541087
(2S,6R)-4-[3-bromo-5-(chloromethyl)-2-methylphenyl]sulfonyl-2,6-dimethylmorpholine
CID 104961513
[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-4,5-dimethylphenyl]methanol
CID 104961498
[5-bromo-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)furan-2-yl]methanol
CID 66371324
[5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)thiophen-3-yl]methanol
CID 66371137
[3-bromo-5-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-4-methylphenyl]methanamine
CID 81481721
3-bromo-5-(hydroxymethyl)-2-methylbenzenesulfonamide
CID 81488124
[3-bromo-4-methyl-5-(2-propan-2-ylpyrrolidin-1-yl)sulfonylphenyl]methanol
CID 81480631
3-(4-bromo-3-methylphenyl)sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane
CID 66369738
5-bromo-N-ethyl-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)pyridin-2-amine
CID 66370127
N-[[5-bromo-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)thiophen-2-yl]methyl]ethanamine
CID 66372086
[4-bromo-3-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-5-methylphenyl]methanol
CID 114363195

Frequently Asked Questions

What is the IUPAC name of [3-bromo-4-methyl-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)phenyl]methanol?
The IUPAC name of [3-bromo-4-methyl-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)phenyl]methanol (CID 81480778) is [3-bromo-4-methyl-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)phenyl]methanol.
What is the SMILES notation for [3-bromo-4-methyl-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)phenyl]methanol?
The canonical SMILES for [3-bromo-4-methyl-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)phenyl]methanol is Cc1c(Br)cc(CO)cc1S(=O)(=O)N1CC2CCC(C1)O2.
What is the InChIKey of [3-bromo-4-methyl-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)phenyl]methanol?
The InChIKey is VDHGZAQJZFWGQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO4S/c1-9-13(15)4-10(8-17)5-14(9)21(18,19)16-6-11-2-3-12(7-16)20-11/h4-5,11-12,17H,2-3,6-8H2,1H3.
What are the key properties of [3-bromo-4-methyl-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)phenyl]methanol?
[3-bromo-4-methyl-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)phenyl]methanol has a molecular weight of 376.27 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-4-methyl-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)phenyl]methanol is sourced from PubChem (CID 81480778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).