3-(4-bromophenyl)sulfonyl-N-(3,5-dimethoxyphenyl)propanamide

C17H18BrNO5S — CID 4085381

IUPAC3-(4-bromophenyl)sulfonyl-N-(3,5-dimethoxyphenyl)propanamide
SMILESCOc1cc(NC(=O)CCS(=O)(=O)c2ccc(Br)cc2)cc(OC)c1
InChIInChI=1S/C17H18BrNO5S/c1-23-14-9-13(10-15(11-14)24-2)19-17(20)7-8-25(21,22)16-5-3-12(18)4-6-16/h3-6,9-11H,7-8H2,1-2H3,(H,19,20)
InChIKeyIDXCGIXGGXPSNT-UHFFFAOYSA-N
MW428.30 g/mol
LogP3.27
Rot. Bonds7

About 3-(4-bromophenyl)sulfonyl-N-(3,5-dimethoxyphenyl)propanamide

3-(4-bromophenyl)sulfonyl-N-(3,5-dimethoxyphenyl)propanamide (PubChem CID 4085381) has the molecular formula C17H18BrNO5S and a molecular weight of 428.30 g/mol. Its IUPAC name is 3-(4-bromophenyl)sulfonyl-N-(3,5-dimethoxyphenyl)propanamide.

Molecular Properties

Compound Name3-(4-bromophenyl)sulfonyl-N-(3,5-dimethoxyphenyl)propanamide
PubChem CID4085381
Molecular FormulaC17H18BrNO5S
Molecular Weight428.30 g/mol
Exact Mass427.01
IUPAC Name3-(4-bromophenyl)sulfonyl-N-(3,5-dimethoxyphenyl)propanamide
SMILESCOc1cc(NC(=O)CCS(=O)(=O)c2ccc(Br)cc2)cc(OC)c1
InChIInChI=1S/C17H18BrNO5S/c1-23-14-9-13(10-15(11-14)24-2)19-17(20)7-8-25(21,22)16-5-3-12(18)4-6-16/h3-6,9-11H,7-8H2,1-2H3,(H,19,20)
InChIKeyIDXCGIXGGXPSNT-UHFFFAOYSA-N
XLogP3.27
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.30
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)sulfonyl-N-(3,5-dimethoxyphenyl)propanamide?
The IUPAC name of 3-(4-bromophenyl)sulfonyl-N-(3,5-dimethoxyphenyl)propanamide (CID 4085381) is 3-(4-bromophenyl)sulfonyl-N-(3,5-dimethoxyphenyl)propanamide.
What is the SMILES notation for 3-(4-bromophenyl)sulfonyl-N-(3,5-dimethoxyphenyl)propanamide?
The canonical SMILES for 3-(4-bromophenyl)sulfonyl-N-(3,5-dimethoxyphenyl)propanamide is COc1cc(NC(=O)CCS(=O)(=O)c2ccc(Br)cc2)cc(OC)c1.
What is the InChIKey of 3-(4-bromophenyl)sulfonyl-N-(3,5-dimethoxyphenyl)propanamide?
The InChIKey is IDXCGIXGGXPSNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO5S/c1-23-14-9-13(10-15(11-14)24-2)19-17(20)7-8-25(21,22)16-5-3-12(18)4-6-16/h3-6,9-11H,7-8H2,1-2H3,(H,19,20).
What are the key properties of 3-(4-bromophenyl)sulfonyl-N-(3,5-dimethoxyphenyl)propanamide?
3-(4-bromophenyl)sulfonyl-N-(3,5-dimethoxyphenyl)propanamide has a molecular weight of 428.30 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)sulfonyl-N-(3,5-dimethoxyphenyl)propanamide is sourced from PubChem (CID 4085381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).