[4-bromo-3-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-5-methylphenyl]methanol

C14H20BrNO3S2 — CID 114363195

IUPAC[4-bromo-3-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-5-methylphenyl]methanol
SMILESCc1cc(CO)cc(S(=O)(=O)N2CC(C)SC(C)C2)c1Br
InChIInChI=1S/C14H20BrNO3S2/c1-9-4-12(8-17)5-13(14(9)15)21(18,19)16-6-10(2)20-11(3)7-16/h4-5,10-11,17H,6-8H2,1-3H3
InChIKeyIINBDBVPOOIZGF-UHFFFAOYSA-N
MW394.36 g/mol
LogP2.76
Rot. Bonds3

About [4-bromo-3-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-5-methylphenyl]methanol

[4-bromo-3-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-5-methylphenyl]methanol (PubChem CID 114363195) has the molecular formula C14H20BrNO3S2 and a molecular weight of 394.36 g/mol. Its IUPAC name is [4-bromo-3-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-5-methylphenyl]methanol.

Molecular Properties

Compound Name[4-bromo-3-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-5-methylphenyl]methanol
PubChem CID114363195
Molecular FormulaC14H20BrNO3S2
Molecular Weight394.36 g/mol
Exact Mass393.01
IUPAC Name[4-bromo-3-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-5-methylphenyl]methanol
SMILESCc1cc(CO)cc(S(=O)(=O)N2CC(C)SC(C)C2)c1Br
InChIInChI=1S/C14H20BrNO3S2/c1-9-4-12(8-17)5-13(14(9)15)21(18,19)16-6-10(2)20-11(3)7-16/h4-5,10-11,17H,6-8H2,1-3H3
InChIKeyIINBDBVPOOIZGF-UHFFFAOYSA-N
XLogP2.76
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.36
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-bromo-3-(2-ethylthiomorpholin-4-yl)sulfonyl-5-methylphenyl]methanol
CID 114363321
[3-bromo-5-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-4-methylphenyl]methanamine
CID 81481721
[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-4,5-dimethylphenyl]methanol
CID 104961498
[5-chloro-3-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-2-methylphenyl]methanol
CID 82880059
2-bromo-5-(hydroxymethyl)-N,3-dimethyl-N-pentan-2-ylbenzenesulfonamide
CID 114362999
4-[5-(chloromethyl)-2,3-difluorophenyl]sulfonyl-2,6-dimethylthiomorpholine
CID 105118383
4-[2-bromo-5-(chloromethyl)-3-methylphenyl]sulfonyl-2-methyl-1,4-oxazepane
CID 114363592
1-[2-bromo-5-(chloromethyl)-3-methylphenyl]sulfonyl-4-methylazepane
CID 114363626
[3-bromo-4-methyl-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)phenyl]methanol
CID 81480778
2-bromo-N-(2-cyclopropylpropyl)-5-(hydroxymethyl)-3-methylbenzenesulfonamide
CID 114363295
4-[2-bromo-5-(chloromethyl)-3-methylphenyl]sulfonyl-2,3-dimethylthiomorpholine
CID 114363719
1-[5-(chloromethyl)-2,3-dimethylphenyl]sulfonyl-3,4-dimethylpyrrolidine
CID 79184083

Frequently Asked Questions

What is the IUPAC name of [4-bromo-3-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-5-methylphenyl]methanol?
The IUPAC name of [4-bromo-3-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-5-methylphenyl]methanol (CID 114363195) is [4-bromo-3-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-5-methylphenyl]methanol.
What is the SMILES notation for [4-bromo-3-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-5-methylphenyl]methanol?
The canonical SMILES for [4-bromo-3-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-5-methylphenyl]methanol is Cc1cc(CO)cc(S(=O)(=O)N2CC(C)SC(C)C2)c1Br.
What is the InChIKey of [4-bromo-3-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-5-methylphenyl]methanol?
The InChIKey is IINBDBVPOOIZGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO3S2/c1-9-4-12(8-17)5-13(14(9)15)21(18,19)16-6-10(2)20-11(3)7-16/h4-5,10-11,17H,6-8H2,1-3H3.
What are the key properties of [4-bromo-3-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-5-methylphenyl]methanol?
[4-bromo-3-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-5-methylphenyl]methanol has a molecular weight of 394.36 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-3-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-5-methylphenyl]methanol is sourced from PubChem (CID 114363195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).