3,5-dibromo-2-(2,2-dimethylmorpholin-4-yl)sulfonylaniline

C12H16Br2N2O3S — CID 43592467

IUPAC3,5-dibromo-2-(2,2-dimethylmorpholin-4-yl)sulfonylaniline
SMILESCC1(C)CN(S(=O)(=O)c2c(N)cc(Br)cc2Br)CCO1
InChIInChI=1S/C12H16Br2N2O3S/c1-12(2)7-16(3-4-19-12)20(17,18)11-9(14)5-8(13)6-10(11)15/h5-6H,3-4,7,15H2,1-2H3
InChIKeyYNJABECECCARQO-UHFFFAOYSA-N
MW428.15 g/mol
LogP2.59
Rot. Bonds2

About 3,5-dibromo-2-(2,2-dimethylmorpholin-4-yl)sulfonylaniline

3,5-dibromo-2-(2,2-dimethylmorpholin-4-yl)sulfonylaniline (PubChem CID 43592467) has the molecular formula C12H16Br2N2O3S and a molecular weight of 428.15 g/mol. Its IUPAC name is 3,5-dibromo-2-(2,2-dimethylmorpholin-4-yl)sulfonylaniline.

Molecular Properties

Compound Name3,5-dibromo-2-(2,2-dimethylmorpholin-4-yl)sulfonylaniline
PubChem CID43592467
Molecular FormulaC12H16Br2N2O3S
Molecular Weight428.15 g/mol
Exact Mass425.92
IUPAC Name3,5-dibromo-2-(2,2-dimethylmorpholin-4-yl)sulfonylaniline
SMILESCC1(C)CN(S(=O)(=O)c2c(N)cc(Br)cc2Br)CCO1
InChIInChI=1S/C12H16Br2N2O3S/c1-12(2)7-16(3-4-19-12)20(17,18)11-9(14)5-8(13)6-10(11)15/h5-6H,3-4,7,15H2,1-2H3
InChIKeyYNJABECECCARQO-UHFFFAOYSA-N
XLogP2.59
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.15
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,5-dibromo-2-pyrrolidin-1-ylsulfonylaniline
CID 43256817
2-(azepan-1-ylsulfonyl)-3,5-dibromoaniline
CID 43257095
3-chloro-5-(2,2-dimethylmorpholin-4-yl)sulfonyl-2-methylaniline
CID 43592447
3-(2,2-dimethylmorpholin-4-yl)sulfonyl-6-fluoro-2,4-dimethylaniline
CID 107325666
4-(4-fluoro-2,6-dimethylphenyl)sulfonyl-2,2-dimethylmorpholine
CID 107326755
2-bromo-3-chloro-5-(2,2-dimethylmorpholin-4-yl)sulfonyl-6-fluoroaniline
CID 103077319
5-bromo-4-(2,2-dimethylmorpholin-4-yl)sulfonylthiophene-2-carboxylic acid
CID 43592596
2-bromo-5-(2,2-dimethylmorpholin-4-yl)sulfonylbenzoic acid
CID 43430976
2-(2,2-dimethylmorpholin-4-yl)sulfonyl-5-methoxyaniline
CID 43592433
[1-(2-amino-4,6-dibromophenyl)sulfonylpiperidin-4-yl]methanol
CID 43258861
3,5-dibromo-2-(4-ethoxypiperidin-1-yl)sulfonylaniline
CID 61219950
3-(2,2-dimethylmorpholin-4-yl)sulfonyl-4-fluoro-5-methylaniline
CID 80645839

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-2-(2,2-dimethylmorpholin-4-yl)sulfonylaniline?
The IUPAC name of 3,5-dibromo-2-(2,2-dimethylmorpholin-4-yl)sulfonylaniline (CID 43592467) is 3,5-dibromo-2-(2,2-dimethylmorpholin-4-yl)sulfonylaniline.
What is the SMILES notation for 3,5-dibromo-2-(2,2-dimethylmorpholin-4-yl)sulfonylaniline?
The canonical SMILES for 3,5-dibromo-2-(2,2-dimethylmorpholin-4-yl)sulfonylaniline is CC1(C)CN(S(=O)(=O)c2c(N)cc(Br)cc2Br)CCO1.
What is the InChIKey of 3,5-dibromo-2-(2,2-dimethylmorpholin-4-yl)sulfonylaniline?
The InChIKey is YNJABECECCARQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Br2N2O3S/c1-12(2)7-16(3-4-19-12)20(17,18)11-9(14)5-8(13)6-10(11)15/h5-6H,3-4,7,15H2,1-2H3.
What are the key properties of 3,5-dibromo-2-(2,2-dimethylmorpholin-4-yl)sulfonylaniline?
3,5-dibromo-2-(2,2-dimethylmorpholin-4-yl)sulfonylaniline has a molecular weight of 428.15 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-2-(2,2-dimethylmorpholin-4-yl)sulfonylaniline is sourced from PubChem (CID 43592467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).