4-(3-bromo-4-methylphenyl)sulfonylmorpholine-3-carbonitrile

C12H13BrN2O3S — CID 71997280

IUPAC4-(3-bromo-4-methylphenyl)sulfonylmorpholine-3-carbonitrile
SMILESCc1ccc(S(=O)(=O)N2CCOCC2C#N)cc1Br
InChIInChI=1S/C12H13BrN2O3S/c1-9-2-3-11(6-12(9)13)19(16,17)15-4-5-18-8-10(15)7-14/h2-3,6,10H,4-5,8H2,1H3
InChIKeyYSSCORYOGVWING-UHFFFAOYSA-N
MW345.22 g/mol
LogP1.67
Rot. Bonds2

About 4-(3-bromo-4-methylphenyl)sulfonylmorpholine-3-carbonitrile

4-(3-bromo-4-methylphenyl)sulfonylmorpholine-3-carbonitrile (PubChem CID 71997280) has the molecular formula C12H13BrN2O3S and a molecular weight of 345.22 g/mol. Its IUPAC name is 4-(3-bromo-4-methylphenyl)sulfonylmorpholine-3-carbonitrile.

Molecular Properties

Compound Name4-(3-bromo-4-methylphenyl)sulfonylmorpholine-3-carbonitrile
PubChem CID71997280
Molecular FormulaC12H13BrN2O3S
Molecular Weight345.22 g/mol
Exact Mass343.98
IUPAC Name4-(3-bromo-4-methylphenyl)sulfonylmorpholine-3-carbonitrile
SMILESCc1ccc(S(=O)(=O)N2CCOCC2C#N)cc1Br
InChIInChI=1S/C12H13BrN2O3S/c1-9-2-3-11(6-12(9)13)19(16,17)15-4-5-18-8-10(15)7-14/h2-3,6,10H,4-5,8H2,1H3
InChIKeyYSSCORYOGVWING-UHFFFAOYSA-N
XLogP1.67
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.22
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-4-methylphenyl)sulfonylmorpholine-3-carbonitrile?
The IUPAC name of 4-(3-bromo-4-methylphenyl)sulfonylmorpholine-3-carbonitrile (CID 71997280) is 4-(3-bromo-4-methylphenyl)sulfonylmorpholine-3-carbonitrile.
What is the SMILES notation for 4-(3-bromo-4-methylphenyl)sulfonylmorpholine-3-carbonitrile?
The canonical SMILES for 4-(3-bromo-4-methylphenyl)sulfonylmorpholine-3-carbonitrile is Cc1ccc(S(=O)(=O)N2CCOCC2C#N)cc1Br.
What is the InChIKey of 4-(3-bromo-4-methylphenyl)sulfonylmorpholine-3-carbonitrile?
The InChIKey is YSSCORYOGVWING-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O3S/c1-9-2-3-11(6-12(9)13)19(16,17)15-4-5-18-8-10(15)7-14/h2-3,6,10H,4-5,8H2,1H3.
What are the key properties of 4-(3-bromo-4-methylphenyl)sulfonylmorpholine-3-carbonitrile?
4-(3-bromo-4-methylphenyl)sulfonylmorpholine-3-carbonitrile has a molecular weight of 345.22 g/mol, XLogP of 1.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-4-methylphenyl)sulfonylmorpholine-3-carbonitrile is sourced from PubChem (CID 71997280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).