3-(4-bromophenyl)sulfonyl-N-[2-(3,4-diethoxyphenyl)ethyl]propanamide

C21H26BrNO5S — CID 4089357

IUPAC3-(4-bromophenyl)sulfonyl-N-[2-(3,4-diethoxyphenyl)ethyl]propanamide
SMILESCCOc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc(Br)cc2)cc1OCC
InChIInChI=1S/C21H26BrNO5S/c1-3-27-19-10-5-16(15-20(19)28-4-2)11-13-23-21(24)12-14-29(25,26)18-8-6-17(22)7-9-18/h5-10,15H,3-4,11-14H2,1-2H3,(H,23,24)
InChIKeyMHXSEMFQHRBCID-UHFFFAOYSA-N
MW484.41 g/mol
LogP3.77
Rot. Bonds11

About 3-(4-bromophenyl)sulfonyl-N-[2-(3,4-diethoxyphenyl)ethyl]propanamide

3-(4-bromophenyl)sulfonyl-N-[2-(3,4-diethoxyphenyl)ethyl]propanamide (PubChem CID 4089357) has the molecular formula C21H26BrNO5S and a molecular weight of 484.41 g/mol. Its IUPAC name is 3-(4-bromophenyl)sulfonyl-N-[2-(3,4-diethoxyphenyl)ethyl]propanamide.

Molecular Properties

Compound Name3-(4-bromophenyl)sulfonyl-N-[2-(3,4-diethoxyphenyl)ethyl]propanamide
PubChem CID4089357
Molecular FormulaC21H26BrNO5S
Molecular Weight484.41 g/mol
Exact Mass483.07
IUPAC Name3-(4-bromophenyl)sulfonyl-N-[2-(3,4-diethoxyphenyl)ethyl]propanamide
SMILESCCOc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc(Br)cc2)cc1OCC
InChIInChI=1S/C21H26BrNO5S/c1-3-27-19-10-5-16(15-20(19)28-4-2)11-13-23-21(24)12-14-29(25,26)18-8-6-17(22)7-9-18/h5-10,15H,3-4,11-14H2,1-2H3,(H,23,24)
InChIKeyMHXSEMFQHRBCID-UHFFFAOYSA-N
XLogP3.77
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.41
LogP ≤ 53.77
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-[2-(3,4-diethoxyphenyl)ethyl]propanamide?
The IUPAC name of 3-(4-bromophenyl)sulfonyl-N-[2-(3,4-diethoxyphenyl)ethyl]propanamide (CID 4089357) is 3-(4-bromophenyl)sulfonyl-N-[2-(3,4-diethoxyphenyl)ethyl]propanamide.
What is the SMILES notation for 3-(4-bromophenyl)sulfonyl-N-[2-(3,4-diethoxyphenyl)ethyl]propanamide?
The canonical SMILES for 3-(4-bromophenyl)sulfonyl-N-[2-(3,4-diethoxyphenyl)ethyl]propanamide is CCOc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc(Br)cc2)cc1OCC.
What is the InChIKey of 3-(4-bromophenyl)sulfonyl-N-[2-(3,4-diethoxyphenyl)ethyl]propanamide?
The InChIKey is MHXSEMFQHRBCID-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrNO5S/c1-3-27-19-10-5-16(15-20(19)28-4-2)11-13-23-21(24)12-14-29(25,26)18-8-6-17(22)7-9-18/h5-10,15H,3-4,11-14H2,1-2H3,(H,23,24).
What are the key properties of 3-(4-bromophenyl)sulfonyl-N-[2-(3,4-diethoxyphenyl)ethyl]propanamide?
3-(4-bromophenyl)sulfonyl-N-[2-(3,4-diethoxyphenyl)ethyl]propanamide has a molecular weight of 484.41 g/mol, XLogP of 3.77, 11 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-[2-(3,4-diethoxyphenyl)ethyl]propanamide is sourced from PubChem (CID 4089357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).