3-(3,5-dibromo-2-methoxyphenyl)-N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]prop-2-enamide

C21H23Br2N3O4S — CID 3498943

IUPAC3-(3,5-dibromo-2-methoxyphenyl)-N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]prop-2-enamide
SMILESCOc1c(Br)cc(Br)cc1C=CC(=O)Nc1ccccc1N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C21H23Br2N3O4S/c1-30-21-15(13-16(22)14-17(21)23)7-8-20(27)24-18-5-3-4-6-19(18)25-9-11-26(12-10-25)31(2,28)29/h3-8,13-14H,9-12H2,1-2H3,(H,24,27)
InChIKeyGPGGGJDMLBSNKR-UHFFFAOYSA-N
MW573.31 g/mol
LogP3.95
Rot. Bonds6

About 3-(3,5-dibromo-2-methoxyphenyl)-N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]prop-2-enamide

3-(3,5-dibromo-2-methoxyphenyl)-N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]prop-2-enamide (PubChem CID 3498943) has the molecular formula C21H23Br2N3O4S and a molecular weight of 573.31 g/mol. Its IUPAC name is 3-(3,5-dibromo-2-methoxyphenyl)-N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name3-(3,5-dibromo-2-methoxyphenyl)-N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]prop-2-enamide
PubChem CID3498943
Molecular FormulaC21H23Br2N3O4S
Molecular Weight573.31 g/mol
Exact Mass570.98
IUPAC Name3-(3,5-dibromo-2-methoxyphenyl)-N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]prop-2-enamide
SMILESCOc1c(Br)cc(Br)cc1C=CC(=O)Nc1ccccc1N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C21H23Br2N3O4S/c1-30-21-15(13-16(22)14-17(21)23)7-8-20(27)24-18-5-3-4-6-19(18)25-9-11-26(12-10-25)31(2,28)29/h3-8,13-14H,9-12H2,1-2H3,(H,24,27)
InChIKeyGPGGGJDMLBSNKR-UHFFFAOYSA-N
XLogP3.95
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.31
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(3,5-dibromo-2-methoxyphenyl)-N-naphthalen-1-ylprop-2-enamide
CID 17111204
(E)-3-(furan-2-yl)-N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]prop-2-enamide
CID 6110387
N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide
CID 3944029
3-(3,5-dichloro-2-methoxyphenyl)-N-[2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
CID 3543434
3-(3,5-dibromo-2-methoxyphenyl)-N-(2,5-dimethylphenyl)prop-2-enamide
CID 3632824
(E)-3-(3,5-dibromo-2-methoxyphenyl)-N-(2-methylquinolin-5-yl)prop-2-enamide
CID 17336281
(E)-N-(2-morpholin-4-ylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 7922277
4-bromo-N-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 3363390
(E)-N-[2-(4-ethylpiperazin-1-yl)phenyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 39737964
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]prop-2-enamide
CID 23100030
2-chloro-N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide
CID 8559994
3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]prop-2-enamide
CID 4238974

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dibromo-2-methoxyphenyl)-N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]prop-2-enamide?
The IUPAC name of 3-(3,5-dibromo-2-methoxyphenyl)-N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]prop-2-enamide (CID 3498943) is 3-(3,5-dibromo-2-methoxyphenyl)-N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]prop-2-enamide.
What is the SMILES notation for 3-(3,5-dibromo-2-methoxyphenyl)-N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]prop-2-enamide?
The canonical SMILES for 3-(3,5-dibromo-2-methoxyphenyl)-N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]prop-2-enamide is COc1c(Br)cc(Br)cc1C=CC(=O)Nc1ccccc1N1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of 3-(3,5-dibromo-2-methoxyphenyl)-N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]prop-2-enamide?
The InChIKey is GPGGGJDMLBSNKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Br2N3O4S/c1-30-21-15(13-16(22)14-17(21)23)7-8-20(27)24-18-5-3-4-6-19(18)25-9-11-26(12-10-25)31(2,28)29/h3-8,13-14H,9-12H2,1-2H3,(H,24,27).
What are the key properties of 3-(3,5-dibromo-2-methoxyphenyl)-N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]prop-2-enamide?
3-(3,5-dibromo-2-methoxyphenyl)-N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]prop-2-enamide has a molecular weight of 573.31 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dibromo-2-methoxyphenyl)-N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 3498943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).