(3S)-2-benzyl-3-(4-ethylphenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide

C22H22N2O2S — CID 26987264

IUPAC(3S)-2-benzyl-3-(4-ethylphenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESCCc1ccc([C@H]2Nc3ccccc3S(=O)(=O)N2Cc2ccccc2)cc1
InChIInChI=1S/C22H22N2O2S/c1-2-17-12-14-19(15-13-17)22-23-20-10-6-7-11-21(20)27(25,26)24(22)16-18-8-4-3-5-9-18/h3-15,22-23H,2,16H2,1H3/t22-/m0/s1
InChIKeyZSUUYAKZLIUUMM-QFIPXVFZSA-N
MW378.50 g/mol
LogP4.56
Rot. Bonds4

About (3S)-2-benzyl-3-(4-ethylphenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide

(3S)-2-benzyl-3-(4-ethylphenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide (PubChem CID 26987264) has the molecular formula C22H22N2O2S and a molecular weight of 378.50 g/mol. Its IUPAC name is (3S)-2-benzyl-3-(4-ethylphenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide.

Molecular Properties

Compound Name(3S)-2-benzyl-3-(4-ethylphenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide
PubChem CID26987264
Molecular FormulaC22H22N2O2S
Molecular Weight378.50 g/mol
Exact Mass378.14
IUPAC Name(3S)-2-benzyl-3-(4-ethylphenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESCCc1ccc([C@H]2Nc3ccccc3S(=O)(=O)N2Cc2ccccc2)cc1
InChIInChI=1S/C22H22N2O2S/c1-2-17-12-14-19(15-13-17)22-23-20-10-6-7-11-21(20)27(25,26)24(22)16-18-8-4-3-5-9-18/h3-15,22-23H,2,16H2,1H3/t22-/m0/s1
InChIKeyZSUUYAKZLIUUMM-QFIPXVFZSA-N
XLogP4.56
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-benzyl-3-(4-ethylphenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The IUPAC name of (3S)-2-benzyl-3-(4-ethylphenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide (CID 26987264) is (3S)-2-benzyl-3-(4-ethylphenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide.
What is the SMILES notation for (3S)-2-benzyl-3-(4-ethylphenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The canonical SMILES for (3S)-2-benzyl-3-(4-ethylphenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide is CCc1ccc([C@H]2Nc3ccccc3S(=O)(=O)N2Cc2ccccc2)cc1.
What is the InChIKey of (3S)-2-benzyl-3-(4-ethylphenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The InChIKey is ZSUUYAKZLIUUMM-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H22N2O2S/c1-2-17-12-14-19(15-13-17)22-23-20-10-6-7-11-21(20)27(25,26)24(22)16-18-8-4-3-5-9-18/h3-15,22-23H,2,16H2,1H3/t22-/m0/s1.
What are the key properties of (3S)-2-benzyl-3-(4-ethylphenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide?
(3S)-2-benzyl-3-(4-ethylphenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide has a molecular weight of 378.50 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-benzyl-3-(4-ethylphenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide is sourced from PubChem (CID 26987264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).