5-bromo-3-(2,2-dimethylthiomorpholin-4-yl)sulfonyl-2-methylaniline

C13H19BrN2O2S2 — CID 114380320

IUPAC5-bromo-3-(2,2-dimethylthiomorpholin-4-yl)sulfonyl-2-methylaniline
SMILESCc1c(N)cc(Br)cc1S(=O)(=O)N1CCSC(C)(C)C1
InChIInChI=1S/C13H19BrN2O2S2/c1-9-11(15)6-10(14)7-12(9)20(17,18)16-4-5-19-13(2,3)8-16/h6-7H,4-5,8,15H2,1-3H3
InChIKeyIIBWPVAHCNDMNG-UHFFFAOYSA-N
MW379.35 g/mol
LogP2.86
Rot. Bonds2

About 5-bromo-3-(2,2-dimethylthiomorpholin-4-yl)sulfonyl-2-methylaniline

5-bromo-3-(2,2-dimethylthiomorpholin-4-yl)sulfonyl-2-methylaniline (PubChem CID 114380320) has the molecular formula C13H19BrN2O2S2 and a molecular weight of 379.35 g/mol. Its IUPAC name is 5-bromo-3-(2,2-dimethylthiomorpholin-4-yl)sulfonyl-2-methylaniline.

Molecular Properties

Compound Name5-bromo-3-(2,2-dimethylthiomorpholin-4-yl)sulfonyl-2-methylaniline
PubChem CID114380320
Molecular FormulaC13H19BrN2O2S2
Molecular Weight379.35 g/mol
Exact Mass378.01
IUPAC Name5-bromo-3-(2,2-dimethylthiomorpholin-4-yl)sulfonyl-2-methylaniline
SMILESCc1c(N)cc(Br)cc1S(=O)(=O)N1CCSC(C)(C)C1
InChIInChI=1S/C13H19BrN2O2S2/c1-9-11(15)6-10(14)7-12(9)20(17,18)16-4-5-19-13(2,3)8-16/h6-7H,4-5,8,15H2,1-3H3
InChIKeyIIBWPVAHCNDMNG-UHFFFAOYSA-N
XLogP2.86
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.35
LogP ≤ 52.86
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

4-(5-bromo-2-methylphenyl)sulfonyl-2,2-dimethylthiomorpholine
CID 113252457
2-bromo-5-(2,2-dimethylthiomorpholin-4-yl)sulfonyl-4-fluoroaniline
CID 116530684
4-[(5-bromo-3-pyridinyl)sulfonyl]-2,2-dimethylthiomorpholine
CID 113252456
4-(2,2-dimethylthiomorpholin-4-yl)sulfonyl-3-methylbenzenecarbothioamide
CID 106998568
1-[1-(3-amino-5-bromo-2-methylphenyl)sulfonylpyrrolidin-3-yl]ethanol
CID 114380091
5-bromo-3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-N-methylpyridin-2-amine
CID 107458860
2-(2,2-dimethylthiomorpholin-4-yl)sulfonyl-4-fluorobenzoic acid
CID 102919651
3-amino-5-bromo-2-methyl-N-(1-methylcyclopropyl)benzenesulfonamide
CID 114380220
3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-4-methylaniline
CID 107452627
5-bromo-3-(2-ethylpyrrolidin-1-yl)sulfonyl-2-methylaniline
CID 114379047
[3-(2,2-dimethylthiomorpholin-4-yl)sulfonyl-4-methylthiophen-2-yl]methanamine
CID 102755001
3-(2,2-dimethylthiomorpholin-4-yl)sulfonylbenzenesulfonyl fluoride
CID 114791781

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(2,2-dimethylthiomorpholin-4-yl)sulfonyl-2-methylaniline?
The IUPAC name of 5-bromo-3-(2,2-dimethylthiomorpholin-4-yl)sulfonyl-2-methylaniline (CID 114380320) is 5-bromo-3-(2,2-dimethylthiomorpholin-4-yl)sulfonyl-2-methylaniline.
What is the SMILES notation for 5-bromo-3-(2,2-dimethylthiomorpholin-4-yl)sulfonyl-2-methylaniline?
The canonical SMILES for 5-bromo-3-(2,2-dimethylthiomorpholin-4-yl)sulfonyl-2-methylaniline is Cc1c(N)cc(Br)cc1S(=O)(=O)N1CCSC(C)(C)C1.
What is the InChIKey of 5-bromo-3-(2,2-dimethylthiomorpholin-4-yl)sulfonyl-2-methylaniline?
The InChIKey is IIBWPVAHCNDMNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O2S2/c1-9-11(15)6-10(14)7-12(9)20(17,18)16-4-5-19-13(2,3)8-16/h6-7H,4-5,8,15H2,1-3H3.
What are the key properties of 5-bromo-3-(2,2-dimethylthiomorpholin-4-yl)sulfonyl-2-methylaniline?
5-bromo-3-(2,2-dimethylthiomorpholin-4-yl)sulfonyl-2-methylaniline has a molecular weight of 379.35 g/mol, XLogP of 2.86, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(2,2-dimethylthiomorpholin-4-yl)sulfonyl-2-methylaniline is sourced from PubChem (CID 114380320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).