2-(2-amino-5-bromophenyl)sulfinyl-1-morpholin-4-ylpropan-1-one

C13H17BrN2O3S — CID 81207163

IUPAC2-(2-amino-5-bromophenyl)sulfinyl-1-morpholin-4-ylpropan-1-one
SMILESCC(C(=O)N1CCOCC1)S(=O)c1cc(Br)ccc1N
InChIInChI=1S/C13H17BrN2O3S/c1-9(13(17)16-4-6-19-7-5-16)20(18)12-8-10(14)2-3-11(12)15/h2-3,8-9H,4-7,15H2,1H3
InChIKeyLIRXGJZPPWDEBI-UHFFFAOYSA-N
MW361.26 g/mol
LogP1.39
Rot. Bonds3

About 2-(2-amino-5-bromophenyl)sulfinyl-1-morpholin-4-ylpropan-1-one

2-(2-amino-5-bromophenyl)sulfinyl-1-morpholin-4-ylpropan-1-one (PubChem CID 81207163) has the molecular formula C13H17BrN2O3S and a molecular weight of 361.26 g/mol. Its IUPAC name is 2-(2-amino-5-bromophenyl)sulfinyl-1-morpholin-4-ylpropan-1-one.

Molecular Properties

Compound Name2-(2-amino-5-bromophenyl)sulfinyl-1-morpholin-4-ylpropan-1-one
PubChem CID81207163
Molecular FormulaC13H17BrN2O3S
Molecular Weight361.26 g/mol
Exact Mass360.01
IUPAC Name2-(2-amino-5-bromophenyl)sulfinyl-1-morpholin-4-ylpropan-1-one
SMILESCC(C(=O)N1CCOCC1)S(=O)c1cc(Br)ccc1N
InChIInChI=1S/C13H17BrN2O3S/c1-9(13(17)16-4-6-19-7-5-16)20(18)12-8-10(14)2-3-11(12)15/h2-3,8-9H,4-7,15H2,1H3
InChIKeyLIRXGJZPPWDEBI-UHFFFAOYSA-N
XLogP1.39
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.26
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-5-bromophenyl)sulfinyl-1-morpholin-4-ylpropan-1-one?
The IUPAC name of 2-(2-amino-5-bromophenyl)sulfinyl-1-morpholin-4-ylpropan-1-one (CID 81207163) is 2-(2-amino-5-bromophenyl)sulfinyl-1-morpholin-4-ylpropan-1-one.
What is the SMILES notation for 2-(2-amino-5-bromophenyl)sulfinyl-1-morpholin-4-ylpropan-1-one?
The canonical SMILES for 2-(2-amino-5-bromophenyl)sulfinyl-1-morpholin-4-ylpropan-1-one is CC(C(=O)N1CCOCC1)S(=O)c1cc(Br)ccc1N.
What is the InChIKey of 2-(2-amino-5-bromophenyl)sulfinyl-1-morpholin-4-ylpropan-1-one?
The InChIKey is LIRXGJZPPWDEBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3S/c1-9(13(17)16-4-6-19-7-5-16)20(18)12-8-10(14)2-3-11(12)15/h2-3,8-9H,4-7,15H2,1H3.
What are the key properties of 2-(2-amino-5-bromophenyl)sulfinyl-1-morpholin-4-ylpropan-1-one?
2-(2-amino-5-bromophenyl)sulfinyl-1-morpholin-4-ylpropan-1-one has a molecular weight of 361.26 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-5-bromophenyl)sulfinyl-1-morpholin-4-ylpropan-1-one is sourced from PubChem (CID 81207163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).