2-bromo-5-(2,2-dimethylthiomorpholin-4-yl)sulfonyl-4-fluoroaniline

C12H16BrFN2O2S2 — CID 116530684

IUPAC2-bromo-5-(2,2-dimethylthiomorpholin-4-yl)sulfonyl-4-fluoroaniline
SMILESCC1(C)CN(S(=O)(=O)c2cc(N)c(Br)cc2F)CCS1
InChIInChI=1S/C12H16BrFN2O2S2/c1-12(2)7-16(3-4-19-12)20(17,18)11-6-10(15)8(13)5-9(11)14/h5-6H,3-4,7,15H2,1-2H3
InChIKeyRRBSCNDXEFAPDP-UHFFFAOYSA-N
MW383.31 g/mol
LogP2.69
Rot. Bonds2

About 2-bromo-5-(2,2-dimethylthiomorpholin-4-yl)sulfonyl-4-fluoroaniline

2-bromo-5-(2,2-dimethylthiomorpholin-4-yl)sulfonyl-4-fluoroaniline (PubChem CID 116530684) has the molecular formula C12H16BrFN2O2S2 and a molecular weight of 383.31 g/mol. Its IUPAC name is 2-bromo-5-(2,2-dimethylthiomorpholin-4-yl)sulfonyl-4-fluoroaniline.

Molecular Properties

Compound Name2-bromo-5-(2,2-dimethylthiomorpholin-4-yl)sulfonyl-4-fluoroaniline
PubChem CID116530684
Molecular FormulaC12H16BrFN2O2S2
Molecular Weight383.31 g/mol
Exact Mass381.98
IUPAC Name2-bromo-5-(2,2-dimethylthiomorpholin-4-yl)sulfonyl-4-fluoroaniline
SMILESCC1(C)CN(S(=O)(=O)c2cc(N)c(Br)cc2F)CCS1
InChIInChI=1S/C12H16BrFN2O2S2/c1-12(2)7-16(3-4-19-12)20(17,18)11-6-10(15)8(13)5-9(11)14/h5-6H,3-4,7,15H2,1-2H3
InChIKeyRRBSCNDXEFAPDP-UHFFFAOYSA-N
XLogP2.69
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.31
LogP ≤ 52.69
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

2-bromo-5-(3,3-dimethylpiperidin-1-yl)sulfonyl-4-fluoroaniline
CID 116530376
5-bromo-3-(2,2-dimethylthiomorpholin-4-yl)sulfonyl-2-methylaniline
CID 114380320
2-bromo-4-fluoro-5-piperidin-1-ylsulfonylaniline
CID 116529299
4-(5-bromo-2-methylphenyl)sulfonyl-2,2-dimethylthiomorpholine
CID 113252457
2-bromo-4-fluoro-5-(4-methoxypiperidin-1-yl)sulfonylaniline
CID 116529643
2-bromo-5-(1,3-dihydroisoindol-2-ylsulfonyl)-4-fluoroaniline
CID 116530273
2-(2,2-dimethylthiomorpholin-4-yl)sulfonyl-4-fluorobenzoic acid
CID 102919651
2-bromo-5-(4-ethylazepan-1-yl)sulfonyl-4-fluoroaniline
CID 116530384
2-bromo-4-fluoro-5-(3-methoxypiperidin-1-yl)sulfonylaniline
CID 102955323
1-(5-amino-4-bromo-2-fluorophenyl)sulfonyl-N,N-dimethylpiperidin-3-amine
CID 116530450
4-[(5-bromo-3-pyridinyl)sulfonyl]-2,2-dimethylthiomorpholine
CID 113252456
2-bromo-4-fluoro-5-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]aniline
CID 114407877

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(2,2-dimethylthiomorpholin-4-yl)sulfonyl-4-fluoroaniline?
The IUPAC name of 2-bromo-5-(2,2-dimethylthiomorpholin-4-yl)sulfonyl-4-fluoroaniline (CID 116530684) is 2-bromo-5-(2,2-dimethylthiomorpholin-4-yl)sulfonyl-4-fluoroaniline.
What is the SMILES notation for 2-bromo-5-(2,2-dimethylthiomorpholin-4-yl)sulfonyl-4-fluoroaniline?
The canonical SMILES for 2-bromo-5-(2,2-dimethylthiomorpholin-4-yl)sulfonyl-4-fluoroaniline is CC1(C)CN(S(=O)(=O)c2cc(N)c(Br)cc2F)CCS1.
What is the InChIKey of 2-bromo-5-(2,2-dimethylthiomorpholin-4-yl)sulfonyl-4-fluoroaniline?
The InChIKey is RRBSCNDXEFAPDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrFN2O2S2/c1-12(2)7-16(3-4-19-12)20(17,18)11-6-10(15)8(13)5-9(11)14/h5-6H,3-4,7,15H2,1-2H3.
What are the key properties of 2-bromo-5-(2,2-dimethylthiomorpholin-4-yl)sulfonyl-4-fluoroaniline?
2-bromo-5-(2,2-dimethylthiomorpholin-4-yl)sulfonyl-4-fluoroaniline has a molecular weight of 383.31 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(2,2-dimethylthiomorpholin-4-yl)sulfonyl-4-fluoroaniline is sourced from PubChem (CID 116530684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).