3-(4-bromophenyl)sulfonyl-N-(2-ethoxyphenyl)propanamide

C17H18BrNO4S — CID 4109093

IUPAC3-(4-bromophenyl)sulfonyl-N-(2-ethoxyphenyl)propanamide
SMILESCCOc1ccccc1NC(=O)CCS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H18BrNO4S/c1-2-23-16-6-4-3-5-15(16)19-17(20)11-12-24(21,22)14-9-7-13(18)8-10-14/h3-10H,2,11-12H2,1H3,(H,19,20)
InChIKeyVDSJFJQZLJJUMG-UHFFFAOYSA-N
MW412.31 g/mol
LogP3.65
Rot. Bonds7

About 3-(4-bromophenyl)sulfonyl-N-(2-ethoxyphenyl)propanamide

3-(4-bromophenyl)sulfonyl-N-(2-ethoxyphenyl)propanamide (PubChem CID 4109093) has the molecular formula C17H18BrNO4S and a molecular weight of 412.31 g/mol. Its IUPAC name is 3-(4-bromophenyl)sulfonyl-N-(2-ethoxyphenyl)propanamide.

Molecular Properties

Compound Name3-(4-bromophenyl)sulfonyl-N-(2-ethoxyphenyl)propanamide
PubChem CID4109093
Molecular FormulaC17H18BrNO4S
Molecular Weight412.31 g/mol
Exact Mass411.01
IUPAC Name3-(4-bromophenyl)sulfonyl-N-(2-ethoxyphenyl)propanamide
SMILESCCOc1ccccc1NC(=O)CCS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H18BrNO4S/c1-2-23-16-6-4-3-5-15(16)19-17(20)11-12-24(21,22)14-9-7-13(18)8-10-14/h3-10H,2,11-12H2,1H3,(H,19,20)
InChIKeyVDSJFJQZLJJUMG-UHFFFAOYSA-N
XLogP3.65
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.31
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)sulfonyl-N-(2-ethoxyphenyl)propanamide?
The IUPAC name of 3-(4-bromophenyl)sulfonyl-N-(2-ethoxyphenyl)propanamide (CID 4109093) is 3-(4-bromophenyl)sulfonyl-N-(2-ethoxyphenyl)propanamide.
What is the SMILES notation for 3-(4-bromophenyl)sulfonyl-N-(2-ethoxyphenyl)propanamide?
The canonical SMILES for 3-(4-bromophenyl)sulfonyl-N-(2-ethoxyphenyl)propanamide is CCOc1ccccc1NC(=O)CCS(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 3-(4-bromophenyl)sulfonyl-N-(2-ethoxyphenyl)propanamide?
The InChIKey is VDSJFJQZLJJUMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO4S/c1-2-23-16-6-4-3-5-15(16)19-17(20)11-12-24(21,22)14-9-7-13(18)8-10-14/h3-10H,2,11-12H2,1H3,(H,19,20).
What are the key properties of 3-(4-bromophenyl)sulfonyl-N-(2-ethoxyphenyl)propanamide?
3-(4-bromophenyl)sulfonyl-N-(2-ethoxyphenyl)propanamide has a molecular weight of 412.31 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)sulfonyl-N-(2-ethoxyphenyl)propanamide is sourced from PubChem (CID 4109093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).