(3R)-4-(2-bromo-4-methylphenyl)sulfonyl-3-methylmorpholine

C12H16BrNO3S — CID 34120015

IUPAC(3R)-4-(2-bromo-4-methylphenyl)sulfonyl-3-methylmorpholine
SMILESCc1ccc(S(=O)(=O)N2CCOC[C@H]2C)c(Br)c1
InChIInChI=1S/C12H16BrNO3S/c1-9-3-4-12(11(13)7-9)18(15,16)14-5-6-17-8-10(14)2/h3-4,7,10H,5-6,8H2,1-2H3/t10-/m1/s1
InChIKeyMGGMLQQAHGWQLN-SNVBAGLBSA-N
MW334.24 g/mol
LogP2.17
Rot. Bonds2

About (3R)-4-(2-bromo-4-methylphenyl)sulfonyl-3-methylmorpholine

(3R)-4-(2-bromo-4-methylphenyl)sulfonyl-3-methylmorpholine (PubChem CID 34120015) has the molecular formula C12H16BrNO3S and a molecular weight of 334.24 g/mol. Its IUPAC name is (3R)-4-(2-bromo-4-methylphenyl)sulfonyl-3-methylmorpholine.

Molecular Properties

Compound Name(3R)-4-(2-bromo-4-methylphenyl)sulfonyl-3-methylmorpholine
PubChem CID34120015
Molecular FormulaC12H16BrNO3S
Molecular Weight334.24 g/mol
Exact Mass333.00
IUPAC Name(3R)-4-(2-bromo-4-methylphenyl)sulfonyl-3-methylmorpholine
SMILESCc1ccc(S(=O)(=O)N2CCOC[C@H]2C)c(Br)c1
InChIInChI=1S/C12H16BrNO3S/c1-9-3-4-12(11(13)7-9)18(15,16)14-5-6-17-8-10(14)2/h3-4,7,10H,5-6,8H2,1-2H3/t10-/m1/s1
InChIKeyMGGMLQQAHGWQLN-SNVBAGLBSA-N
XLogP2.17
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.24
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-(2-bromo-4-methylphenyl)sulfonyl-3-methylmorpholine?
The IUPAC name of (3R)-4-(2-bromo-4-methylphenyl)sulfonyl-3-methylmorpholine (CID 34120015) is (3R)-4-(2-bromo-4-methylphenyl)sulfonyl-3-methylmorpholine.
What is the SMILES notation for (3R)-4-(2-bromo-4-methylphenyl)sulfonyl-3-methylmorpholine?
The canonical SMILES for (3R)-4-(2-bromo-4-methylphenyl)sulfonyl-3-methylmorpholine is Cc1ccc(S(=O)(=O)N2CCOC[C@H]2C)c(Br)c1.
What is the InChIKey of (3R)-4-(2-bromo-4-methylphenyl)sulfonyl-3-methylmorpholine?
The InChIKey is MGGMLQQAHGWQLN-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H16BrNO3S/c1-9-3-4-12(11(13)7-9)18(15,16)14-5-6-17-8-10(14)2/h3-4,7,10H,5-6,8H2,1-2H3/t10-/m1/s1.
What are the key properties of (3R)-4-(2-bromo-4-methylphenyl)sulfonyl-3-methylmorpholine?
(3R)-4-(2-bromo-4-methylphenyl)sulfonyl-3-methylmorpholine has a molecular weight of 334.24 g/mol, XLogP of 2.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-(2-bromo-4-methylphenyl)sulfonyl-3-methylmorpholine is sourced from PubChem (CID 34120015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).