4-[2-(4-bromophenyl)propan-2-ylsulfonyl]morpholine

C13H18BrNO3S — CID 164581677

IUPAC4-[2-(4-bromophenyl)propan-2-ylsulfonyl]morpholine
SMILESCC(C)(c1ccc(Br)cc1)S(=O)(=O)N1CCOCC1
InChIInChI=1S/C13H18BrNO3S/c1-13(2,11-3-5-12(14)6-4-11)19(16,17)15-7-9-18-10-8-15/h3-6H,7-10H2,1-2H3
InChIKeyJMJBWATYCWTJHC-UHFFFAOYSA-N
MW348.26 g/mol
LogP2.35
Rot. Bonds3

About 4-[2-(4-bromophenyl)propan-2-ylsulfonyl]morpholine

4-[2-(4-bromophenyl)propan-2-ylsulfonyl]morpholine (PubChem CID 164581677) has the molecular formula C13H18BrNO3S and a molecular weight of 348.26 g/mol. Its IUPAC name is 4-[2-(4-bromophenyl)propan-2-ylsulfonyl]morpholine.

Molecular Properties

Compound Name4-[2-(4-bromophenyl)propan-2-ylsulfonyl]morpholine
PubChem CID164581677
Molecular FormulaC13H18BrNO3S
Molecular Weight348.26 g/mol
Exact Mass347.02
IUPAC Name4-[2-(4-bromophenyl)propan-2-ylsulfonyl]morpholine
SMILESCC(C)(c1ccc(Br)cc1)S(=O)(=O)N1CCOCC1
InChIInChI=1S/C13H18BrNO3S/c1-13(2,11-3-5-12(14)6-4-11)19(16,17)15-7-9-18-10-8-15/h3-6H,7-10H2,1-2H3
InChIKeyJMJBWATYCWTJHC-UHFFFAOYSA-N
XLogP2.35
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.26
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-bromophenyl)propan-2-ylsulfonyl]morpholine?
The IUPAC name of 4-[2-(4-bromophenyl)propan-2-ylsulfonyl]morpholine (CID 164581677) is 4-[2-(4-bromophenyl)propan-2-ylsulfonyl]morpholine.
What is the SMILES notation for 4-[2-(4-bromophenyl)propan-2-ylsulfonyl]morpholine?
The canonical SMILES for 4-[2-(4-bromophenyl)propan-2-ylsulfonyl]morpholine is CC(C)(c1ccc(Br)cc1)S(=O)(=O)N1CCOCC1.
What is the InChIKey of 4-[2-(4-bromophenyl)propan-2-ylsulfonyl]morpholine?
The InChIKey is JMJBWATYCWTJHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3S/c1-13(2,11-3-5-12(14)6-4-11)19(16,17)15-7-9-18-10-8-15/h3-6H,7-10H2,1-2H3.
What are the key properties of 4-[2-(4-bromophenyl)propan-2-ylsulfonyl]morpholine?
4-[2-(4-bromophenyl)propan-2-ylsulfonyl]morpholine has a molecular weight of 348.26 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-bromophenyl)propan-2-ylsulfonyl]morpholine is sourced from PubChem (CID 164581677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).