11-[2-(4-methoxyphenyl)ethyl]-6,9-dimethylpyrido[3,2-c][2,1,5]benzothiadiazepine 5,5-dioxide

C22H23N3O3S — CID 11553306

IUPAC11-[2-(4-methoxyphenyl)ethyl]-6,9-dimethylpyrido[3,2-c][2,1,5]benzothiadiazepine 5,5-dioxide
SMILESCOc1ccc(CCN2c3cc(C)ccc3N(C)S(=O)(=O)c3cccnc32)cc1
InChIInChI=1S/C22H23N3O3S/c1-16-6-11-19-20(15-16)25(14-12-17-7-9-18(28-3)10-8-17)22-21(5-4-13-23-22)29(26,27)24(19)2/h4-11,13,15H,12,14H2,1-3H3
InChIKeyCCBZXGJZMIJXEX-UHFFFAOYSA-N
MW409.51 g/mol
LogP3.92
Rot. Bonds4

About 11-[2-(4-methoxyphenyl)ethyl]-6,9-dimethylpyrido[3,2-c][2,1,5]benzothiadiazepine 5,5-dioxide

11-[2-(4-methoxyphenyl)ethyl]-6,9-dimethylpyrido[3,2-c][2,1,5]benzothiadiazepine 5,5-dioxide (PubChem CID 11553306) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is 11-[2-(4-methoxyphenyl)ethyl]-6,9-dimethylpyrido[3,2-c][2,1,5]benzothiadiazepine 5,5-dioxide.

Molecular Properties

Compound Name11-[2-(4-methoxyphenyl)ethyl]-6,9-dimethylpyrido[3,2-c][2,1,5]benzothiadiazepine 5,5-dioxide
PubChem CID11553306
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC Name11-[2-(4-methoxyphenyl)ethyl]-6,9-dimethylpyrido[3,2-c][2,1,5]benzothiadiazepine 5,5-dioxide
SMILESCOc1ccc(CCN2c3cc(C)ccc3N(C)S(=O)(=O)c3cccnc32)cc1
InChIInChI=1S/C22H23N3O3S/c1-16-6-11-19-20(15-16)25(14-12-17-7-9-18(28-3)10-8-17)22-21(5-4-13-23-22)29(26,27)24(19)2/h4-11,13,15H,12,14H2,1-3H3
InChIKeyCCBZXGJZMIJXEX-UHFFFAOYSA-N
XLogP3.92
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 11-[2-(4-methoxyphenyl)ethyl]-6,9-dimethylpyrido[3,2-c][2,1,5]benzothiadiazepine 5,5-dioxide?
The IUPAC name of 11-[2-(4-methoxyphenyl)ethyl]-6,9-dimethylpyrido[3,2-c][2,1,5]benzothiadiazepine 5,5-dioxide (CID 11553306) is 11-[2-(4-methoxyphenyl)ethyl]-6,9-dimethylpyrido[3,2-c][2,1,5]benzothiadiazepine 5,5-dioxide.
What is the SMILES notation for 11-[2-(4-methoxyphenyl)ethyl]-6,9-dimethylpyrido[3,2-c][2,1,5]benzothiadiazepine 5,5-dioxide?
The canonical SMILES for 11-[2-(4-methoxyphenyl)ethyl]-6,9-dimethylpyrido[3,2-c][2,1,5]benzothiadiazepine 5,5-dioxide is COc1ccc(CCN2c3cc(C)ccc3N(C)S(=O)(=O)c3cccnc32)cc1.
What is the InChIKey of 11-[2-(4-methoxyphenyl)ethyl]-6,9-dimethylpyrido[3,2-c][2,1,5]benzothiadiazepine 5,5-dioxide?
The InChIKey is CCBZXGJZMIJXEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3S/c1-16-6-11-19-20(15-16)25(14-12-17-7-9-18(28-3)10-8-17)22-21(5-4-13-23-22)29(26,27)24(19)2/h4-11,13,15H,12,14H2,1-3H3.
What are the key properties of 11-[2-(4-methoxyphenyl)ethyl]-6,9-dimethylpyrido[3,2-c][2,1,5]benzothiadiazepine 5,5-dioxide?
11-[2-(4-methoxyphenyl)ethyl]-6,9-dimethylpyrido[3,2-c][2,1,5]benzothiadiazepine 5,5-dioxide has a molecular weight of 409.51 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[2-(4-methoxyphenyl)ethyl]-6,9-dimethylpyrido[3,2-c][2,1,5]benzothiadiazepine 5,5-dioxide is sourced from PubChem (CID 11553306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).