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

C20H18ClN3O3S — CID 11654582

IUPAC9-chloro-11-[(4-methoxyphenyl)methyl]-6-methylpyrido[3,2-c][2,1,5]benzothiadiazepine 5,5-dioxide
SMILESCOc1ccc(CN2c3cc(Cl)ccc3N(C)S(=O)(=O)c3cccnc32)cc1
InChIInChI=1S/C20H18ClN3O3S/c1-23-17-10-7-15(21)12-18(17)24(13-14-5-8-16(27-2)9-6-14)20-19(28(23,25)26)4-3-11-22-20/h3-12H,13H2,1-2H3
InChIKeyGFYKHORMFDIORE-UHFFFAOYSA-N
MW415.90 g/mol
LogP4.22
Rot. Bonds3

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

9-chloro-11-[(4-methoxyphenyl)methyl]-6-methylpyrido[3,2-c][2,1,5]benzothiadiazepine 5,5-dioxide (PubChem CID 11654582) has the molecular formula C20H18ClN3O3S and a molecular weight of 415.90 g/mol. Its IUPAC name is 9-chloro-11-[(4-methoxyphenyl)methyl]-6-methylpyrido[3,2-c][2,1,5]benzothiadiazepine 5,5-dioxide.

Molecular Properties

Compound Name9-chloro-11-[(4-methoxyphenyl)methyl]-6-methylpyrido[3,2-c][2,1,5]benzothiadiazepine 5,5-dioxide
PubChem CID11654582
Molecular FormulaC20H18ClN3O3S
Molecular Weight415.90 g/mol
Exact Mass415.08
IUPAC Name9-chloro-11-[(4-methoxyphenyl)methyl]-6-methylpyrido[3,2-c][2,1,5]benzothiadiazepine 5,5-dioxide
SMILESCOc1ccc(CN2c3cc(Cl)ccc3N(C)S(=O)(=O)c3cccnc32)cc1
InChIInChI=1S/C20H18ClN3O3S/c1-23-17-10-7-15(21)12-18(17)24(13-14-5-8-16(27-2)9-6-14)20-19(28(23,25)26)4-3-11-22-20/h3-12H,13H2,1-2H3
InChIKeyGFYKHORMFDIORE-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

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-11-[(4-methoxyphenyl)methyl]-6-methylpyrido[3,2-c][2,1,5]benzothiadiazepine 5,5-dioxide?
The IUPAC name of 9-chloro-11-[(4-methoxyphenyl)methyl]-6-methylpyrido[3,2-c][2,1,5]benzothiadiazepine 5,5-dioxide (CID 11654582) is 9-chloro-11-[(4-methoxyphenyl)methyl]-6-methylpyrido[3,2-c][2,1,5]benzothiadiazepine 5,5-dioxide.
What is the SMILES notation for 9-chloro-11-[(4-methoxyphenyl)methyl]-6-methylpyrido[3,2-c][2,1,5]benzothiadiazepine 5,5-dioxide?
The canonical SMILES for 9-chloro-11-[(4-methoxyphenyl)methyl]-6-methylpyrido[3,2-c][2,1,5]benzothiadiazepine 5,5-dioxide is COc1ccc(CN2c3cc(Cl)ccc3N(C)S(=O)(=O)c3cccnc32)cc1.
What is the InChIKey of 9-chloro-11-[(4-methoxyphenyl)methyl]-6-methylpyrido[3,2-c][2,1,5]benzothiadiazepine 5,5-dioxide?
The InChIKey is GFYKHORMFDIORE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O3S/c1-23-17-10-7-15(21)12-18(17)24(13-14-5-8-16(27-2)9-6-14)20-19(28(23,25)26)4-3-11-22-20/h3-12H,13H2,1-2H3.
What are the key properties of 9-chloro-11-[(4-methoxyphenyl)methyl]-6-methylpyrido[3,2-c][2,1,5]benzothiadiazepine 5,5-dioxide?
9-chloro-11-[(4-methoxyphenyl)methyl]-6-methylpyrido[3,2-c][2,1,5]benzothiadiazepine 5,5-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]-6-methylpyrido[3,2-c][2,1,5]benzothiadiazepine 5,5-dioxide is sourced from PubChem (CID 11654582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).