4-bromo-3,5-dimethoxy-N-[(E)-2-phenylethenyl]sulfonylbenzamide

C17H16BrNO5S — CID 75403969

IUPAC4-bromo-3,5-dimethoxy-N-[(E)-2-phenylethenyl]sulfonylbenzamide
SMILESCOc1cc(C(=O)NS(=O)(=O)/C=C/c2ccccc2)cc(OC)c1Br
InChIInChI=1S/C17H16BrNO5S/c1-23-14-10-13(11-15(24-2)16(14)18)17(20)19-25(21,22)9-8-12-6-4-3-5-7-12/h3-11H,1-2H3,(H,19,20)/b9-8+
InChIKeyDJJQYRAOFMUSJB-CMDGGOBGSA-N
MW426.29 g/mol
LogP3.20
Rot. Bonds6

About 4-bromo-3,5-dimethoxy-N-[(E)-2-phenylethenyl]sulfonylbenzamide

4-bromo-3,5-dimethoxy-N-[(E)-2-phenylethenyl]sulfonylbenzamide (PubChem CID 75403969) has the molecular formula C17H16BrNO5S and a molecular weight of 426.29 g/mol. Its IUPAC name is 4-bromo-3,5-dimethoxy-N-[(E)-2-phenylethenyl]sulfonylbenzamide.

Molecular Properties

Compound Name4-bromo-3,5-dimethoxy-N-[(E)-2-phenylethenyl]sulfonylbenzamide
PubChem CID75403969
Molecular FormulaC17H16BrNO5S
Molecular Weight426.29 g/mol
Exact Mass424.99
IUPAC Name4-bromo-3,5-dimethoxy-N-[(E)-2-phenylethenyl]sulfonylbenzamide
SMILESCOc1cc(C(=O)NS(=O)(=O)/C=C/c2ccccc2)cc(OC)c1Br
InChIInChI=1S/C17H16BrNO5S/c1-23-14-10-13(11-15(24-2)16(14)18)17(20)19-25(21,22)9-8-12-6-4-3-5-7-12/h3-11H,1-2H3,(H,19,20)/b9-8+
InChIKeyDJJQYRAOFMUSJB-CMDGGOBGSA-N
XLogP3.20
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.29
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl N-[(E)-2-phenylethenyl]sulfonylcarbamate
CID 139258056
[(E)-2-phenylethenyl]sulfonylurea
CID 22750927
4-bromo-3,5-dimethoxy-N-methylbenzamide
CID 47122657
4-chloro-2-methyl-N-(2-phenylethenylsulfonyl)benzamide
CID 69433232
methyl 2-(2-phenylethenylsulfonylcarbamoylamino)propanoate
CID 54315961
2,2-dimethyl-3-oxo-3-[[(E)-2-phenylethenyl]sulfonylamino]propanoic acid
CID 68504147
N-(2-phenylethenylsulfonyl)-1H-indole-2-carboxamide
CID 141014773
3,4,5-trimethoxy-N-(3-phenylphenyl)sulfonylbenzamide
CID 91328901
5-chloro-N-[(E)-2-phenylethenyl]sulfonylthiophene-2-carboxamide
CID 47233266
3-[(1-bromonaphthalen-2-yl)methyl]-2-methyl-N-[(E)-2-phenylethenyl]sulfonyl-1H-indole-5-carboxamide
CID 22083990
(E)-N-methyl-2-phenylethenesulfonamide
CID 2427246
4-bromo-N-(3-bromophenyl)-3,5-dimethoxybenzamide
CID 26687629

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3,5-dimethoxy-N-[(E)-2-phenylethenyl]sulfonylbenzamide?
The IUPAC name of 4-bromo-3,5-dimethoxy-N-[(E)-2-phenylethenyl]sulfonylbenzamide (CID 75403969) is 4-bromo-3,5-dimethoxy-N-[(E)-2-phenylethenyl]sulfonylbenzamide.
What is the SMILES notation for 4-bromo-3,5-dimethoxy-N-[(E)-2-phenylethenyl]sulfonylbenzamide?
The canonical SMILES for 4-bromo-3,5-dimethoxy-N-[(E)-2-phenylethenyl]sulfonylbenzamide is COc1cc(C(=O)NS(=O)(=O)/C=C/c2ccccc2)cc(OC)c1Br.
What is the InChIKey of 4-bromo-3,5-dimethoxy-N-[(E)-2-phenylethenyl]sulfonylbenzamide?
The InChIKey is DJJQYRAOFMUSJB-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H16BrNO5S/c1-23-14-10-13(11-15(24-2)16(14)18)17(20)19-25(21,22)9-8-12-6-4-3-5-7-12/h3-11H,1-2H3,(H,19,20)/b9-8+.
What are the key properties of 4-bromo-3,5-dimethoxy-N-[(E)-2-phenylethenyl]sulfonylbenzamide?
4-bromo-3,5-dimethoxy-N-[(E)-2-phenylethenyl]sulfonylbenzamide has a molecular weight of 426.29 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3,5-dimethoxy-N-[(E)-2-phenylethenyl]sulfonylbenzamide is sourced from PubChem (CID 75403969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).