[4-bromo-3-(2-ethylthiomorpholin-4-yl)sulfonyl-5-methylphenyl]methanol

C14H20BrNO3S2 — CID 114363321

IUPAC[4-bromo-3-(2-ethylthiomorpholin-4-yl)sulfonyl-5-methylphenyl]methanol
SMILESCCC1CN(S(=O)(=O)c2cc(CO)cc(C)c2Br)CCS1
InChIInChI=1S/C14H20BrNO3S2/c1-3-12-8-16(4-5-20-12)21(18,19)13-7-11(9-17)6-10(2)14(13)15/h6-7,12,17H,3-5,8-9H2,1-2H3
InChIKeyQBVKYCNUBIDDRL-UHFFFAOYSA-N
MW394.36 g/mol
LogP2.77
Rot. Bonds4

About [4-bromo-3-(2-ethylthiomorpholin-4-yl)sulfonyl-5-methylphenyl]methanol

[4-bromo-3-(2-ethylthiomorpholin-4-yl)sulfonyl-5-methylphenyl]methanol (PubChem CID 114363321) has the molecular formula C14H20BrNO3S2 and a molecular weight of 394.36 g/mol. Its IUPAC name is [4-bromo-3-(2-ethylthiomorpholin-4-yl)sulfonyl-5-methylphenyl]methanol.

Molecular Properties

Compound Name[4-bromo-3-(2-ethylthiomorpholin-4-yl)sulfonyl-5-methylphenyl]methanol
PubChem CID114363321
Molecular FormulaC14H20BrNO3S2
Molecular Weight394.36 g/mol
Exact Mass393.01
IUPAC Name[4-bromo-3-(2-ethylthiomorpholin-4-yl)sulfonyl-5-methylphenyl]methanol
SMILESCCC1CN(S(=O)(=O)c2cc(CO)cc(C)c2Br)CCS1
InChIInChI=1S/C14H20BrNO3S2/c1-3-12-8-16(4-5-20-12)21(18,19)13-7-11(9-17)6-10(2)14(13)15/h6-7,12,17H,3-5,8-9H2,1-2H3
InChIKeyQBVKYCNUBIDDRL-UHFFFAOYSA-N
XLogP2.77
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.36
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(5-bromo-2-methylphenyl)sulfonyl-2-ethylthiomorpholine
CID 115650834
[4-bromo-3-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-5-methylphenyl]methanol
CID 114363195
4-(2,5-dibromophenyl)sulfonyl-2-ethylthiomorpholine
CID 113242768
4-(4-bromo-2-chlorophenyl)sulfonyl-2-ethylthiomorpholine
CID 115650840
4-(3-bromo-4-methoxyphenyl)sulfonyl-2-ethylthiomorpholine
CID 115650859
[4-bromo-3-(4-ethylpiperidin-1-yl)sulfonyl-5-methylphenyl]methanamine
CID 114364518
4-[2-bromo-5-(chloromethyl)-3-methylphenyl]sulfonyl-2,3-dimethylthiomorpholine
CID 114363719
methyl 2-(2-ethylthiomorpholin-4-yl)sulfonylbenzoate
CID 103698292
4-[2-bromo-5-(chloromethyl)-3-methylphenyl]sulfonyl-2-methyl-1,4-oxazepane
CID 114363592
2-bromo-5-(hydroxymethyl)-N,3-dimethyl-N-pentan-2-ylbenzenesulfonamide
CID 114362999
[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-4,5-dimethylphenyl]methanol
CID 104961498
[3-bromo-5-(3-methoxypyrrolidin-1-yl)sulfonyl-4-methylphenyl]methanol
CID 103541087

Frequently Asked Questions

What is the IUPAC name of [4-bromo-3-(2-ethylthiomorpholin-4-yl)sulfonyl-5-methylphenyl]methanol?
The IUPAC name of [4-bromo-3-(2-ethylthiomorpholin-4-yl)sulfonyl-5-methylphenyl]methanol (CID 114363321) is [4-bromo-3-(2-ethylthiomorpholin-4-yl)sulfonyl-5-methylphenyl]methanol.
What is the SMILES notation for [4-bromo-3-(2-ethylthiomorpholin-4-yl)sulfonyl-5-methylphenyl]methanol?
The canonical SMILES for [4-bromo-3-(2-ethylthiomorpholin-4-yl)sulfonyl-5-methylphenyl]methanol is CCC1CN(S(=O)(=O)c2cc(CO)cc(C)c2Br)CCS1.
What is the InChIKey of [4-bromo-3-(2-ethylthiomorpholin-4-yl)sulfonyl-5-methylphenyl]methanol?
The InChIKey is QBVKYCNUBIDDRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO3S2/c1-3-12-8-16(4-5-20-12)21(18,19)13-7-11(9-17)6-10(2)14(13)15/h6-7,12,17H,3-5,8-9H2,1-2H3.
What are the key properties of [4-bromo-3-(2-ethylthiomorpholin-4-yl)sulfonyl-5-methylphenyl]methanol?
[4-bromo-3-(2-ethylthiomorpholin-4-yl)sulfonyl-5-methylphenyl]methanol has a molecular weight of 394.36 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-3-(2-ethylthiomorpholin-4-yl)sulfonyl-5-methylphenyl]methanol is sourced from PubChem (CID 114363321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).