2-[2-(4-chlorophenyl)ethyl]-3-(4-ethylphenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide

C23H23ClN2O2S — CID 46319205

IUPAC2-[2-(4-chlorophenyl)ethyl]-3-(4-ethylphenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESCCc1ccc(C2Nc3ccccc3S(=O)(=O)N2CCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H23ClN2O2S/c1-2-17-7-11-19(12-8-17)23-25-21-5-3-4-6-22(21)29(27,28)26(23)16-15-18-9-13-20(24)14-10-18/h3-14,23,25H,2,15-16H2,1H3
InChIKeyBKNAYOXREYLBEC-UHFFFAOYSA-N
MW426.97 g/mol
LogP5.26
Rot. Bonds5

About 2-[2-(4-chlorophenyl)ethyl]-3-(4-ethylphenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide

2-[2-(4-chlorophenyl)ethyl]-3-(4-ethylphenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide (PubChem CID 46319205) has the molecular formula C23H23ClN2O2S and a molecular weight of 426.97 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)ethyl]-3-(4-ethylphenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)ethyl]-3-(4-ethylphenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide
PubChem CID46319205
Molecular FormulaC23H23ClN2O2S
Molecular Weight426.97 g/mol
Exact Mass426.12
IUPAC Name2-[2-(4-chlorophenyl)ethyl]-3-(4-ethylphenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESCCc1ccc(C2Nc3ccccc3S(=O)(=O)N2CCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H23ClN2O2S/c1-2-17-7-11-19(12-8-17)23-25-21-5-3-4-6-22(21)29(27,28)26(23)16-15-18-9-13-20(24)14-10-18/h3-14,23,25H,2,15-16H2,1H3
InChIKeyBKNAYOXREYLBEC-UHFFFAOYSA-N
XLogP5.26
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.97
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[2-(4-chlorophenyl)ethyl]-3-(4-ethylphenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide with MolForge

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Related Compounds

(3S)-2-[2-(4-chlorophenyl)ethyl]-3-(4-methylphenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 92867932
(3R)-3-(4-chlorophenyl)-2-(2-phenylethyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 51421297
(3S)-2-benzyl-3-(4-ethylphenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 26987264
2-benzyl-3-(4-fluorophenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 3591975
2-benzyl-3-(4-propoxyphenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 4224813
methyl 4-(2-benzyl-1,1-dioxo-3,4-dihydro-1λ6,2,4-benzothiadiazin-3-yl)benzoate
CID 4991633
2-(4-chlorophenyl)-3-(4-propylphenyl)-1,2-dihydroquinazolin-4-one
CID 176687571
2-benzyl-3-(3,4-dimethoxyphenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 4197889
(3R)-2-benzyl-3-(3-methoxyphenyl)-3,4-dihydro-1lambda6,2,4-benzothiadiazine 1,1-dioxide
CID 983041
3-(3,5-dimethylphenyl)-2-(4-ethylphenyl)-1,2-dihydroquinazolin-4-one
CID 23736105
(3S)-2-benzyl-3-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1lambda6,2,4-benzothiadiazine 1,1-dioxide
CID 988394
(2R)-3-[(2S)-butan-2-yl]-2-(4-chlorophenyl)-1,2-dihydroquinazolin-4-one
CID 9008066

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)ethyl]-3-(4-ethylphenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The IUPAC name of 2-[2-(4-chlorophenyl)ethyl]-3-(4-ethylphenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide (CID 46319205) is 2-[2-(4-chlorophenyl)ethyl]-3-(4-ethylphenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide.
What is the SMILES notation for 2-[2-(4-chlorophenyl)ethyl]-3-(4-ethylphenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The canonical SMILES for 2-[2-(4-chlorophenyl)ethyl]-3-(4-ethylphenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide is CCc1ccc(C2Nc3ccccc3S(=O)(=O)N2CCc2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-[2-(4-chlorophenyl)ethyl]-3-(4-ethylphenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The InChIKey is BKNAYOXREYLBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O2S/c1-2-17-7-11-19(12-8-17)23-25-21-5-3-4-6-22(21)29(27,28)26(23)16-15-18-9-13-20(24)14-10-18/h3-14,23,25H,2,15-16H2,1H3.
What are the key properties of 2-[2-(4-chlorophenyl)ethyl]-3-(4-ethylphenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide?
2-[2-(4-chlorophenyl)ethyl]-3-(4-ethylphenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide has a molecular weight of 426.97 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)ethyl]-3-(4-ethylphenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide is sourced from PubChem (CID 46319205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).