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

C20H18ClN3O3S — CID 11502554

IUPAC9-chloro-11-[(4-methoxyphenyl)methyl]-5-methylpyrido[3,2-c][1,2,5]benzothiadiazepine 6,6-dioxide
SMILESCOc1ccc(CN2c3cc(Cl)ccc3S(=O)(=O)N(C)c3cccnc32)cc1
InChIInChI=1S/C20H18ClN3O3S/c1-23-17-4-3-11-22-20(17)24(13-14-5-8-16(27-2)9-6-14)18-12-15(21)7-10-19(18)28(23,25)26/h3-12H,13H2,1-2H3
InChIKeyNLQVJRNVNFISBY-UHFFFAOYSA-N
MW415.90 g/mol
LogP4.22
Rot. Bonds3

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

9-chloro-11-[(4-methoxyphenyl)methyl]-5-methylpyrido[3,2-c][1,2,5]benzothiadiazepine 6,6-dioxide (PubChem CID 11502554) has the molecular formula C20H18ClN3O3S and a molecular weight of 415.90 g/mol. Its IUPAC name is 9-chloro-11-[(4-methoxyphenyl)methyl]-5-methylpyrido[3,2-c][1,2,5]benzothiadiazepine 6,6-dioxide.

Molecular Properties

Compound Name9-chloro-11-[(4-methoxyphenyl)methyl]-5-methylpyrido[3,2-c][1,2,5]benzothiadiazepine 6,6-dioxide
PubChem CID11502554
Molecular FormulaC20H18ClN3O3S
Molecular Weight415.90 g/mol
Exact Mass415.08
IUPAC Name9-chloro-11-[(4-methoxyphenyl)methyl]-5-methylpyrido[3,2-c][1,2,5]benzothiadiazepine 6,6-dioxide
SMILESCOc1ccc(CN2c3cc(Cl)ccc3S(=O)(=O)N(C)c3cccnc32)cc1
InChIInChI=1S/C20H18ClN3O3S/c1-23-17-4-3-11-22-20(17)24(13-14-5-8-16(27-2)9-6-14)18-12-15(21)7-10-19(18)28(23,25)26/h3-12H,13H2,1-2H3
InChIKeyNLQVJRNVNFISBY-UHFFFAOYSA-N
XLogP4.22
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.90
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-chloro-11-[(4-methoxyphenyl)methyl]-5-methylpyrido[3,2-c][1,2,5]benzothiadiazepine 6,6-dioxide?
The IUPAC name of 9-chloro-11-[(4-methoxyphenyl)methyl]-5-methylpyrido[3,2-c][1,2,5]benzothiadiazepine 6,6-dioxide (CID 11502554) is 9-chloro-11-[(4-methoxyphenyl)methyl]-5-methylpyrido[3,2-c][1,2,5]benzothiadiazepine 6,6-dioxide.
What is the SMILES notation for 9-chloro-11-[(4-methoxyphenyl)methyl]-5-methylpyrido[3,2-c][1,2,5]benzothiadiazepine 6,6-dioxide?
The canonical SMILES for 9-chloro-11-[(4-methoxyphenyl)methyl]-5-methylpyrido[3,2-c][1,2,5]benzothiadiazepine 6,6-dioxide is COc1ccc(CN2c3cc(Cl)ccc3S(=O)(=O)N(C)c3cccnc32)cc1.
What is the InChIKey of 9-chloro-11-[(4-methoxyphenyl)methyl]-5-methylpyrido[3,2-c][1,2,5]benzothiadiazepine 6,6-dioxide?
The InChIKey is NLQVJRNVNFISBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O3S/c1-23-17-4-3-11-22-20(17)24(13-14-5-8-16(27-2)9-6-14)18-12-15(21)7-10-19(18)28(23,25)26/h3-12H,13H2,1-2H3.
What are the key properties of 9-chloro-11-[(4-methoxyphenyl)methyl]-5-methylpyrido[3,2-c][1,2,5]benzothiadiazepine 6,6-dioxide?
9-chloro-11-[(4-methoxyphenyl)methyl]-5-methylpyrido[3,2-c][1,2,5]benzothiadiazepine 6,6-dioxide has a molecular weight of 415.90 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-11-[(4-methoxyphenyl)methyl]-5-methylpyrido[3,2-c][1,2,5]benzothiadiazepine 6,6-dioxide is sourced from PubChem (CID 11502554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).