9-methoxy-11-[(4-methoxyphenyl)methyl]-6-methylpyrido[3,2-c][2,1,5]benzothiadiazepine 5,5-dioxide

C21H21N3O4S — CID 11654487

IUPAC9-methoxy-11-[(4-methoxyphenyl)methyl]-6-methylpyrido[3,2-c][2,1,5]benzothiadiazepine 5,5-dioxide
SMILESCOc1ccc(CN2c3cc(OC)ccc3N(C)S(=O)(=O)c3cccnc32)cc1
InChIInChI=1S/C21H21N3O4S/c1-23-18-11-10-17(28-3)13-19(18)24(14-15-6-8-16(27-2)9-7-15)21-20(29(23,25)26)5-4-12-22-21/h4-13H,14H2,1-3H3
InChIKeyYVSUSMNLDDRDMP-UHFFFAOYSA-N
MW411.48 g/mol
LogP3.58
Rot. Bonds4

About 9-methoxy-11-[(4-methoxyphenyl)methyl]-6-methylpyrido[3,2-c][2,1,5]benzothiadiazepine 5,5-dioxide

9-methoxy-11-[(4-methoxyphenyl)methyl]-6-methylpyrido[3,2-c][2,1,5]benzothiadiazepine 5,5-dioxide (PubChem CID 11654487) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is 9-methoxy-11-[(4-methoxyphenyl)methyl]-6-methylpyrido[3,2-c][2,1,5]benzothiadiazepine 5,5-dioxide.

Molecular Properties

Compound Name9-methoxy-11-[(4-methoxyphenyl)methyl]-6-methylpyrido[3,2-c][2,1,5]benzothiadiazepine 5,5-dioxide
PubChem CID11654487
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC Name9-methoxy-11-[(4-methoxyphenyl)methyl]-6-methylpyrido[3,2-c][2,1,5]benzothiadiazepine 5,5-dioxide
SMILESCOc1ccc(CN2c3cc(OC)ccc3N(C)S(=O)(=O)c3cccnc32)cc1
InChIInChI=1S/C21H21N3O4S/c1-23-18-11-10-17(28-3)13-19(18)24(14-15-6-8-16(27-2)9-7-15)21-20(29(23,25)26)5-4-12-22-21/h4-13H,14H2,1-3H3
InChIKeyYVSUSMNLDDRDMP-UHFFFAOYSA-N
XLogP3.58
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-methoxy-11-[(4-methoxyphenyl)methyl]-6-methylpyrido[3,2-c][2,1,5]benzothiadiazepine 5,5-dioxide?
The IUPAC name of 9-methoxy-11-[(4-methoxyphenyl)methyl]-6-methylpyrido[3,2-c][2,1,5]benzothiadiazepine 5,5-dioxide (CID 11654487) is 9-methoxy-11-[(4-methoxyphenyl)methyl]-6-methylpyrido[3,2-c][2,1,5]benzothiadiazepine 5,5-dioxide.
What is the SMILES notation for 9-methoxy-11-[(4-methoxyphenyl)methyl]-6-methylpyrido[3,2-c][2,1,5]benzothiadiazepine 5,5-dioxide?
The canonical SMILES for 9-methoxy-11-[(4-methoxyphenyl)methyl]-6-methylpyrido[3,2-c][2,1,5]benzothiadiazepine 5,5-dioxide is COc1ccc(CN2c3cc(OC)ccc3N(C)S(=O)(=O)c3cccnc32)cc1.
What is the InChIKey of 9-methoxy-11-[(4-methoxyphenyl)methyl]-6-methylpyrido[3,2-c][2,1,5]benzothiadiazepine 5,5-dioxide?
The InChIKey is YVSUSMNLDDRDMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-23-18-11-10-17(28-3)13-19(18)24(14-15-6-8-16(27-2)9-7-15)21-20(29(23,25)26)5-4-12-22-21/h4-13H,14H2,1-3H3.
What are the key properties of 9-methoxy-11-[(4-methoxyphenyl)methyl]-6-methylpyrido[3,2-c][2,1,5]benzothiadiazepine 5,5-dioxide?
9-methoxy-11-[(4-methoxyphenyl)methyl]-6-methylpyrido[3,2-c][2,1,5]benzothiadiazepine 5,5-dioxide has a molecular weight of 411.48 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methoxy-11-[(4-methoxyphenyl)methyl]-6-methylpyrido[3,2-c][2,1,5]benzothiadiazepine 5,5-dioxide is sourced from PubChem (CID 11654487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).