4-bromo-N-(2-tert-butylsulfonylethyl)-3-methoxyaniline

C13H20BrNO3S — CID 106724224

IUPAC4-bromo-N-(2-tert-butylsulfonylethyl)-3-methoxyaniline
SMILESCOc1cc(NCCS(=O)(=O)C(C)(C)C)ccc1Br
InChIInChI=1S/C13H20BrNO3S/c1-13(2,3)19(16,17)8-7-15-10-5-6-11(14)12(9-10)18-4/h5-6,9,15H,7-8H2,1-4H3
InChIKeyGIOKOLCXXKRSLM-UHFFFAOYSA-N
MW350.28 g/mol
LogP3.08
Rot. Bonds5

About 4-bromo-N-(2-tert-butylsulfonylethyl)-3-methoxyaniline

4-bromo-N-(2-tert-butylsulfonylethyl)-3-methoxyaniline (PubChem CID 106724224) has the molecular formula C13H20BrNO3S and a molecular weight of 350.28 g/mol. Its IUPAC name is 4-bromo-N-(2-tert-butylsulfonylethyl)-3-methoxyaniline.

Molecular Properties

Compound Name4-bromo-N-(2-tert-butylsulfonylethyl)-3-methoxyaniline
PubChem CID106724224
Molecular FormulaC13H20BrNO3S
Molecular Weight350.28 g/mol
Exact Mass349.03
IUPAC Name4-bromo-N-(2-tert-butylsulfonylethyl)-3-methoxyaniline
SMILESCOc1cc(NCCS(=O)(=O)C(C)(C)C)ccc1Br
InChIInChI=1S/C13H20BrNO3S/c1-13(2,3)19(16,17)8-7-15-10-5-6-11(14)12(9-10)18-4/h5-6,9,15H,7-8H2,1-4H3
InChIKeyGIOKOLCXXKRSLM-UHFFFAOYSA-N
XLogP3.08
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.28
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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2-bromo-3-methoxy-N-methylaniline
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3-(difluoromethoxy)-N-(1-methylsulfonylpropan-2-yl)aniline
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N-(3-ethylsulfonylpropyl)-3-(trifluoromethoxy)aniline
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4-bromo-3-methoxy-N-(3,3,3-trifluoropropyl)aniline
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4-bromo-3-methoxy-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline
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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(2-tert-butylsulfonylethyl)-3-methoxyaniline?
The IUPAC name of 4-bromo-N-(2-tert-butylsulfonylethyl)-3-methoxyaniline (CID 106724224) is 4-bromo-N-(2-tert-butylsulfonylethyl)-3-methoxyaniline.
What is the SMILES notation for 4-bromo-N-(2-tert-butylsulfonylethyl)-3-methoxyaniline?
The canonical SMILES for 4-bromo-N-(2-tert-butylsulfonylethyl)-3-methoxyaniline is COc1cc(NCCS(=O)(=O)C(C)(C)C)ccc1Br.
What is the InChIKey of 4-bromo-N-(2-tert-butylsulfonylethyl)-3-methoxyaniline?
The InChIKey is GIOKOLCXXKRSLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO3S/c1-13(2,3)19(16,17)8-7-15-10-5-6-11(14)12(9-10)18-4/h5-6,9,15H,7-8H2,1-4H3.
What are the key properties of 4-bromo-N-(2-tert-butylsulfonylethyl)-3-methoxyaniline?
4-bromo-N-(2-tert-butylsulfonylethyl)-3-methoxyaniline has a molecular weight of 350.28 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(2-tert-butylsulfonylethyl)-3-methoxyaniline is sourced from PubChem (CID 106724224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).