4-benzylsulfonyl-2-(4-bromophenyl)morpholine

C17H18BrNO3S — CID 47958795

IUPAC4-benzylsulfonyl-2-(4-bromophenyl)morpholine
SMILESO=S(=O)(Cc1ccccc1)N1CCOC(c2ccc(Br)cc2)C1
InChIInChI=1S/C17H18BrNO3S/c18-16-8-6-15(7-9-16)17-12-19(10-11-22-17)23(20,21)13-14-4-2-1-3-5-14/h1-9,17H,10-13H2
InChIKeyXEAFZDOSMWGMHA-UHFFFAOYSA-N
MW396.31 g/mol
LogP3.35
Rot. Bonds4

About 4-benzylsulfonyl-2-(4-bromophenyl)morpholine

4-benzylsulfonyl-2-(4-bromophenyl)morpholine (PubChem CID 47958795) has the molecular formula C17H18BrNO3S and a molecular weight of 396.31 g/mol. Its IUPAC name is 4-benzylsulfonyl-2-(4-bromophenyl)morpholine.

Molecular Properties

Compound Name4-benzylsulfonyl-2-(4-bromophenyl)morpholine
PubChem CID47958795
Molecular FormulaC17H18BrNO3S
Molecular Weight396.31 g/mol
Exact Mass395.02
IUPAC Name4-benzylsulfonyl-2-(4-bromophenyl)morpholine
SMILESO=S(=O)(Cc1ccccc1)N1CCOC(c2ccc(Br)cc2)C1
InChIInChI=1S/C17H18BrNO3S/c18-16-8-6-15(7-9-16)17-12-19(10-11-22-17)23(20,21)13-14-4-2-1-3-5-14/h1-9,17H,10-13H2
InChIKeyXEAFZDOSMWGMHA-UHFFFAOYSA-N
XLogP3.35
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.31
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-fluorophenyl)methylsulfonyl]-2-phenylmorpholine
CID 16895302
4-[(4-methoxyphenyl)methylsulfonyl]-2-phenylmorpholine
CID 16895307
2-benzyl-4-benzylsulfonylmorpholine
CID 71801614
(2R)-4-benzylsulfonyl-2-pyrazin-2-ylmorpholine
CID 124960005
(2S)-4-benzylsulfonyl-2-pyrazin-2-ylmorpholine
CID 124960004
2-(4-fluorophenyl)-4-(3-phenylpropylsulfonyl)morpholine
CID 110326810
2-(4-methylphenyl)-4-(3-phenylpropylsulfonyl)morpholine
CID 110326607
2-(4-ethylphenyl)-4-(3-phenylpropylsulfonyl)morpholine
CID 110364078
4-[(3,4-dichlorophenyl)methylsulfonyl]-2-(4-fluorophenyl)morpholine
CID 56581847
4-(4-bromophenyl)sulfonyl-2-(4-methylphenyl)morpholine
CID 110326570
4-(benzenesulfonyl)-2-(4-ethylphenyl)morpholine
CID 110364047
2-(3,5-dichlorophenyl)-4-(2-phenylethylsulfonyl)morpholine
CID 121134610

Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfonyl-2-(4-bromophenyl)morpholine?
The IUPAC name of 4-benzylsulfonyl-2-(4-bromophenyl)morpholine (CID 47958795) is 4-benzylsulfonyl-2-(4-bromophenyl)morpholine.
What is the SMILES notation for 4-benzylsulfonyl-2-(4-bromophenyl)morpholine?
The canonical SMILES for 4-benzylsulfonyl-2-(4-bromophenyl)morpholine is O=S(=O)(Cc1ccccc1)N1CCOC(c2ccc(Br)cc2)C1.
What is the InChIKey of 4-benzylsulfonyl-2-(4-bromophenyl)morpholine?
The InChIKey is XEAFZDOSMWGMHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO3S/c18-16-8-6-15(7-9-16)17-12-19(10-11-22-17)23(20,21)13-14-4-2-1-3-5-14/h1-9,17H,10-13H2.
What are the key properties of 4-benzylsulfonyl-2-(4-bromophenyl)morpholine?
4-benzylsulfonyl-2-(4-bromophenyl)morpholine has a molecular weight of 396.31 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfonyl-2-(4-bromophenyl)morpholine is sourced from PubChem (CID 47958795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).