(E)-3-(5-bromo-2-methoxyphenyl)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]prop-2-enamide

C22H21BrN4O4S — CID 19206507

IUPAC(E)-3-(5-bromo-2-methoxyphenyl)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]prop-2-enamide
SMILESCOc1ccc(Br)cc1/C=C/C(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)nc(C)n2)cc1
InChIInChI=1S/C22H21BrN4O4S/c1-14-12-21(25-15(2)24-14)27-32(29,30)19-8-6-18(7-9-19)26-22(28)11-4-16-13-17(23)5-10-20(16)31-3/h4-13H,1-3H3,(H,26,28)(H,24,25,27)/b11-4+
InChIKeyUTXPIVSFCKDKCJ-NYYWCZLTSA-N
MW517.41 g/mol
LogP4.32
Rot. Bonds7

About (E)-3-(5-bromo-2-methoxyphenyl)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]prop-2-enamide

(E)-3-(5-bromo-2-methoxyphenyl)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]prop-2-enamide (PubChem CID 19206507) has the molecular formula C22H21BrN4O4S and a molecular weight of 517.41 g/mol. Its IUPAC name is (E)-3-(5-bromo-2-methoxyphenyl)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-bromo-2-methoxyphenyl)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]prop-2-enamide
PubChem CID19206507
Molecular FormulaC22H21BrN4O4S
Molecular Weight517.41 g/mol
Exact Mass516.05
IUPAC Name(E)-3-(5-bromo-2-methoxyphenyl)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]prop-2-enamide
SMILESCOc1ccc(Br)cc1/C=C/C(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)nc(C)n2)cc1
InChIInChI=1S/C22H21BrN4O4S/c1-14-12-21(25-15(2)24-14)27-32(29,30)19-8-6-18(7-9-19)26-22(28)11-4-16-13-17(23)5-10-20(16)31-3/h4-13H,1-3H3,(H,26,28)(H,24,25,27)/b11-4+
InChIKeyUTXPIVSFCKDKCJ-NYYWCZLTSA-N
XLogP4.32
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.41
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-3-(2-propoxyphenyl)prop-2-enamide
CID 4089233
3-(2,6-dichlorophenyl)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]prop-2-enamide
CID 4085162
3-(4-tert-butylphenyl)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]prop-2-enamide
CID 1317013
methyl N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]carbamate
CID 4586210
(E)-3-(5-bromo-2-methoxyphenyl)-N-(4-iodophenyl)prop-2-enamide
CID 17111218
(E)-3-(5-bromo-2-methoxyphenyl)-N-pyridin-4-ylprop-2-enamide
CID 41177590
3-(4-butoxyphenyl)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]prop-2-enamide
CID 2792103
(E)-3-(5-bromo-2-methoxyphenyl)-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 19206457
3-(5-bromo-2-methoxyphenyl)-N-phenylprop-2-enamide
CID 4989613
(E)-3-(2-chloro-6-fluorophenyl)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]prop-2-enamide
CID 1291564
4-[[(Z)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]-N-(2,6-dimethylpyrimidin-4-yl)benzenesulfonamide
CID 132530760
3-(2-methoxyphenyl)-N-[4-(pyridin-2-ylsulfamoyl)phenyl]prop-2-enamide
CID 4684839

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromo-2-methoxyphenyl)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(5-bromo-2-methoxyphenyl)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]prop-2-enamide (CID 19206507) is (E)-3-(5-bromo-2-methoxyphenyl)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(5-bromo-2-methoxyphenyl)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(5-bromo-2-methoxyphenyl)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]prop-2-enamide is COc1ccc(Br)cc1/C=C/C(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)nc(C)n2)cc1.
What is the InChIKey of (E)-3-(5-bromo-2-methoxyphenyl)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]prop-2-enamide?
The InChIKey is UTXPIVSFCKDKCJ-NYYWCZLTSA-N. The full InChI is InChI=1S/C22H21BrN4O4S/c1-14-12-21(25-15(2)24-14)27-32(29,30)19-8-6-18(7-9-19)26-22(28)11-4-16-13-17(23)5-10-20(16)31-3/h4-13H,1-3H3,(H,26,28)(H,24,25,27)/b11-4+.
What are the key properties of (E)-3-(5-bromo-2-methoxyphenyl)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]prop-2-enamide?
(E)-3-(5-bromo-2-methoxyphenyl)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]prop-2-enamide has a molecular weight of 517.41 g/mol, XLogP of 4.32, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromo-2-methoxyphenyl)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]prop-2-enamide is sourced from PubChem (CID 19206507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).