2-[[4-(bromomethyl)phenyl]methyl]-5-[(2,4-dimethoxyphenyl)methyl]-1,2,5-thiadiazole 1,1-dioxide

C19H21BrN2O4S — CID 141076615

IUPAC2-[[4-(bromomethyl)phenyl]methyl]-5-[(2,4-dimethoxyphenyl)methyl]-1,2,5-thiadiazole 1,1-dioxide
SMILESCOc1ccc(CN2C=CN(Cc3ccc(CBr)cc3)S2(=O)=O)c(OC)c1
InChIInChI=1S/C19H21BrN2O4S/c1-25-18-8-7-17(19(11-18)26-2)14-22-10-9-21(27(22,23)24)13-16-5-3-15(12-20)4-6-16/h3-11H,12-14H2,1-2H3
InChIKeyXVAMAKJRAJZFDW-UHFFFAOYSA-N
MW453.36 g/mol
LogP3.63
Rot. Bonds7

About 2-[[4-(bromomethyl)phenyl]methyl]-5-[(2,4-dimethoxyphenyl)methyl]-1,2,5-thiadiazole 1,1-dioxide

2-[[4-(bromomethyl)phenyl]methyl]-5-[(2,4-dimethoxyphenyl)methyl]-1,2,5-thiadiazole 1,1-dioxide (PubChem CID 141076615) has the molecular formula C19H21BrN2O4S and a molecular weight of 453.36 g/mol. Its IUPAC name is 2-[[4-(bromomethyl)phenyl]methyl]-5-[(2,4-dimethoxyphenyl)methyl]-1,2,5-thiadiazole 1,1-dioxide.

Molecular Properties

Compound Name2-[[4-(bromomethyl)phenyl]methyl]-5-[(2,4-dimethoxyphenyl)methyl]-1,2,5-thiadiazole 1,1-dioxide
PubChem CID141076615
Molecular FormulaC19H21BrN2O4S
Molecular Weight453.36 g/mol
Exact Mass452.04
IUPAC Name2-[[4-(bromomethyl)phenyl]methyl]-5-[(2,4-dimethoxyphenyl)methyl]-1,2,5-thiadiazole 1,1-dioxide
SMILESCOc1ccc(CN2C=CN(Cc3ccc(CBr)cc3)S2(=O)=O)c(OC)c1
InChIInChI=1S/C19H21BrN2O4S/c1-25-18-8-7-17(19(11-18)26-2)14-22-10-9-21(27(22,23)24)13-16-5-3-15(12-20)4-6-16/h3-11H,12-14H2,1-2H3
InChIKeyXVAMAKJRAJZFDW-UHFFFAOYSA-N
XLogP3.63
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.36
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-bromophenyl)methyl]-4-[(2,4-dimethoxyphenyl)methyl]piperazine
CID 1222780
1-[(2,4-dimethoxyphenyl)methyl]pyrrole
CID 63363175
1-(bromomethyl)-2-[(4-chlorophenyl)methoxy]-4-methoxybenzene
CID 63534195
1-[(3-bromo-4-methoxyphenyl)methyl]-4-[(2,4-dimethoxyphenyl)methyl]piperazine;oxalic acid
CID 17367259
N-[(2,4-dimethoxyphenyl)methyl]-1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanamine
CID 51119412
5-[(2,4-dimethoxyphenyl)methyl]-1,1-dioxo-2H-1,2,5-thiadiazol-4-ol
CID 91282673
1-[(2,4-dimethoxyphenyl)methyl]-2H-pyrazine
CID 174982373
1-(bromomethyl)-2-[(3-fluoro-4-methoxyphenyl)methoxy]-4-methoxybenzene
CID 61267627
1-[(2,4-dimethoxyphenyl)methyl]-4-methylpiperazine;oxalic acid
CID 171151305
1-(iodomethyl)-2,4-dimethoxybenzene
CID 91883521
3-(bromomethyl)-1-[(2,4-dimethoxyphenyl)methyl]-2-oxopyridine-4-carboxylic acid
CID 141351917
(4aS,7aR)-1,4-dibenzyl-6-[(2,4-dimethoxyphenyl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b]pyrazine
CID 156519943

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(bromomethyl)phenyl]methyl]-5-[(2,4-dimethoxyphenyl)methyl]-1,2,5-thiadiazole 1,1-dioxide?
The IUPAC name of 2-[[4-(bromomethyl)phenyl]methyl]-5-[(2,4-dimethoxyphenyl)methyl]-1,2,5-thiadiazole 1,1-dioxide (CID 141076615) is 2-[[4-(bromomethyl)phenyl]methyl]-5-[(2,4-dimethoxyphenyl)methyl]-1,2,5-thiadiazole 1,1-dioxide.
What is the SMILES notation for 2-[[4-(bromomethyl)phenyl]methyl]-5-[(2,4-dimethoxyphenyl)methyl]-1,2,5-thiadiazole 1,1-dioxide?
The canonical SMILES for 2-[[4-(bromomethyl)phenyl]methyl]-5-[(2,4-dimethoxyphenyl)methyl]-1,2,5-thiadiazole 1,1-dioxide is COc1ccc(CN2C=CN(Cc3ccc(CBr)cc3)S2(=O)=O)c(OC)c1.
What is the InChIKey of 2-[[4-(bromomethyl)phenyl]methyl]-5-[(2,4-dimethoxyphenyl)methyl]-1,2,5-thiadiazole 1,1-dioxide?
The InChIKey is XVAMAKJRAJZFDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2O4S/c1-25-18-8-7-17(19(11-18)26-2)14-22-10-9-21(27(22,23)24)13-16-5-3-15(12-20)4-6-16/h3-11H,12-14H2,1-2H3.
What are the key properties of 2-[[4-(bromomethyl)phenyl]methyl]-5-[(2,4-dimethoxyphenyl)methyl]-1,2,5-thiadiazole 1,1-dioxide?
2-[[4-(bromomethyl)phenyl]methyl]-5-[(2,4-dimethoxyphenyl)methyl]-1,2,5-thiadiazole 1,1-dioxide has a molecular weight of 453.36 g/mol, XLogP of 3.63, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(bromomethyl)phenyl]methyl]-5-[(2,4-dimethoxyphenyl)methyl]-1,2,5-thiadiazole 1,1-dioxide is sourced from PubChem (CID 141076615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).