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

C21H20ClN3O3S — CID 11697657

IUPAC9-chloro-11-[2-(4-methoxyphenyl)ethyl]-5-methylpyrido[3,2-c][1,2,5]benzothiadiazepine 6,6-dioxide
SMILESCOc1ccc(CCN2c3cc(Cl)ccc3S(=O)(=O)N(C)c3cccnc32)cc1
InChIInChI=1S/C21H20ClN3O3S/c1-24-18-4-3-12-23-21(18)25(13-11-15-5-8-17(28-2)9-6-15)19-14-16(22)7-10-20(19)29(24,26)27/h3-10,12,14H,11,13H2,1-2H3
InChIKeyNWABILQIFLLMMY-UHFFFAOYSA-N
MW429.93 g/mol
LogP4.26
Rot. Bonds4

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

9-chloro-11-[2-(4-methoxyphenyl)ethyl]-5-methylpyrido[3,2-c][1,2,5]benzothiadiazepine 6,6-dioxide (PubChem CID 11697657) has the molecular formula C21H20ClN3O3S and a molecular weight of 429.93 g/mol. Its IUPAC name is 9-chloro-11-[2-(4-methoxyphenyl)ethyl]-5-methylpyrido[3,2-c][1,2,5]benzothiadiazepine 6,6-dioxide.

Molecular Properties

Compound Name9-chloro-11-[2-(4-methoxyphenyl)ethyl]-5-methylpyrido[3,2-c][1,2,5]benzothiadiazepine 6,6-dioxide
PubChem CID11697657
Molecular FormulaC21H20ClN3O3S
Molecular Weight429.93 g/mol
Exact Mass429.09
IUPAC Name9-chloro-11-[2-(4-methoxyphenyl)ethyl]-5-methylpyrido[3,2-c][1,2,5]benzothiadiazepine 6,6-dioxide
SMILESCOc1ccc(CCN2c3cc(Cl)ccc3S(=O)(=O)N(C)c3cccnc32)cc1
InChIInChI=1S/C21H20ClN3O3S/c1-24-18-4-3-12-23-21(18)25(13-11-15-5-8-17(28-2)9-6-15)19-14-16(22)7-10-20(19)29(24,26)27/h3-10,12,14H,11,13H2,1-2H3
InChIKeyNWABILQIFLLMMY-UHFFFAOYSA-N
XLogP4.26
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.93
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-11-[2-(4-methoxyphenyl)ethyl]-5-methylpyrido[3,2-c][1,2,5]benzothiadiazepine 6,6-dioxide?
The IUPAC name of 9-chloro-11-[2-(4-methoxyphenyl)ethyl]-5-methylpyrido[3,2-c][1,2,5]benzothiadiazepine 6,6-dioxide (CID 11697657) is 9-chloro-11-[2-(4-methoxyphenyl)ethyl]-5-methylpyrido[3,2-c][1,2,5]benzothiadiazepine 6,6-dioxide.
What is the SMILES notation for 9-chloro-11-[2-(4-methoxyphenyl)ethyl]-5-methylpyrido[3,2-c][1,2,5]benzothiadiazepine 6,6-dioxide?
The canonical SMILES for 9-chloro-11-[2-(4-methoxyphenyl)ethyl]-5-methylpyrido[3,2-c][1,2,5]benzothiadiazepine 6,6-dioxide is COc1ccc(CCN2c3cc(Cl)ccc3S(=O)(=O)N(C)c3cccnc32)cc1.
What is the InChIKey of 9-chloro-11-[2-(4-methoxyphenyl)ethyl]-5-methylpyrido[3,2-c][1,2,5]benzothiadiazepine 6,6-dioxide?
The InChIKey is NWABILQIFLLMMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O3S/c1-24-18-4-3-12-23-21(18)25(13-11-15-5-8-17(28-2)9-6-15)19-14-16(22)7-10-20(19)29(24,26)27/h3-10,12,14H,11,13H2,1-2H3.
What are the key properties of 9-chloro-11-[2-(4-methoxyphenyl)ethyl]-5-methylpyrido[3,2-c][1,2,5]benzothiadiazepine 6,6-dioxide?
9-chloro-11-[2-(4-methoxyphenyl)ethyl]-5-methylpyrido[3,2-c][1,2,5]benzothiadiazepine 6,6-dioxide has a molecular weight of 429.93 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-11-[2-(4-methoxyphenyl)ethyl]-5-methylpyrido[3,2-c][1,2,5]benzothiadiazepine 6,6-dioxide is sourced from PubChem (CID 11697657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).