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

C21H21N3O3S — CID 11639825

IUPAC11-[(4-methoxyphenyl)methyl]-6,9-dimethylpyrido[3,2-c][2,1,5]benzothiadiazepine 5,5-dioxide
SMILESCOc1ccc(CN2c3cc(C)ccc3N(C)S(=O)(=O)c3cccnc32)cc1
InChIInChI=1S/C21H21N3O3S/c1-15-6-11-18-19(13-15)24(14-16-7-9-17(27-3)10-8-16)21-20(5-4-12-22-21)28(25,26)23(18)2/h4-13H,14H2,1-3H3
InChIKeyXRGKSUCJNLXXDA-UHFFFAOYSA-N
MW395.48 g/mol
LogP3.88
Rot. Bonds3

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

11-[(4-methoxyphenyl)methyl]-6,9-dimethylpyrido[3,2-c][2,1,5]benzothiadiazepine 5,5-dioxide (PubChem CID 11639825) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is 11-[(4-methoxyphenyl)methyl]-6,9-dimethylpyrido[3,2-c][2,1,5]benzothiadiazepine 5,5-dioxide.

Molecular Properties

Compound Name11-[(4-methoxyphenyl)methyl]-6,9-dimethylpyrido[3,2-c][2,1,5]benzothiadiazepine 5,5-dioxide
PubChem CID11639825
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Name11-[(4-methoxyphenyl)methyl]-6,9-dimethylpyrido[3,2-c][2,1,5]benzothiadiazepine 5,5-dioxide
SMILESCOc1ccc(CN2c3cc(C)ccc3N(C)S(=O)(=O)c3cccnc32)cc1
InChIInChI=1S/C21H21N3O3S/c1-15-6-11-18-19(13-15)24(14-16-7-9-17(27-3)10-8-16)21-20(5-4-12-22-21)28(25,26)23(18)2/h4-13H,14H2,1-3H3
InChIKeyXRGKSUCJNLXXDA-UHFFFAOYSA-N
XLogP3.88
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

6-[2-(4-Methoxyphenyl)ethylamino]pyridine-3-sulfonamide
CID 9405815
4-[(4-propoxybenzylidene)amino]-N-(2-pyridinyl)benzenesulfonamide
CID 1823125
6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-N,N-diethylpyridine-3-sulfonamide
CID 4885153
N-[(2-methoxy-5-methylphenyl)methyl]-N-methyl-5-(4-methylpiperazin-1-yl)sulfonylpyridin-2-amine
CID 9391262
11-[(4-Methoxyphenyl)methyl]pyrido[3,2-c][1,2,5]benzoxathiazepine 5,5-dioxide
CID 10384395
5-(dimethylamino)-N-[6-[2-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]ethyl-methylamino]hexyl]naphthalene-1-sulfonamide
CID 44457690
4-[(4-methoxyphenyl)methylideneamino]-N-pyridin-2-ylbenzenesulfonamide
CID 45113143
N-ethyl-6-[4-(4-methoxyphenyl)piperazin-1-yl]-N-phenylpyridine-3-sulfonamide
CID 4236121
N-(4-methoxyphenyl)-4-methyl-N-2-pyridinylbenzenesulfonamide
CID 608033
N-[(2-methoxyphenyl)methyl]-N-methyl-5-(4-methylpiperazin-1-yl)sulfonylpyridin-2-amine
CID 8894649
11-[(4-Methoxyphenyl)methyl]-6-methylpyrido[3,2-c][2,1,5]benzothiadiazepine 5,5-dioxide
CID 11523776
9-Methoxy-11-[(4-methoxyphenyl)methyl]-6-methylpyrido[3,2-c][2,1,5]benzothiadiazepine 5,5-dioxide
CID 11654487

Frequently Asked Questions

What is the IUPAC name of 11-[(4-methoxyphenyl)methyl]-6,9-dimethylpyrido[3,2-c][2,1,5]benzothiadiazepine 5,5-dioxide?
The IUPAC name of 11-[(4-methoxyphenyl)methyl]-6,9-dimethylpyrido[3,2-c][2,1,5]benzothiadiazepine 5,5-dioxide (CID 11639825) is 11-[(4-methoxyphenyl)methyl]-6,9-dimethylpyrido[3,2-c][2,1,5]benzothiadiazepine 5,5-dioxide.
What is the SMILES notation for 11-[(4-methoxyphenyl)methyl]-6,9-dimethylpyrido[3,2-c][2,1,5]benzothiadiazepine 5,5-dioxide?
The canonical SMILES for 11-[(4-methoxyphenyl)methyl]-6,9-dimethylpyrido[3,2-c][2,1,5]benzothiadiazepine 5,5-dioxide is COc1ccc(CN2c3cc(C)ccc3N(C)S(=O)(=O)c3cccnc32)cc1.
What is the InChIKey of 11-[(4-methoxyphenyl)methyl]-6,9-dimethylpyrido[3,2-c][2,1,5]benzothiadiazepine 5,5-dioxide?
The InChIKey is XRGKSUCJNLXXDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-15-6-11-18-19(13-15)24(14-16-7-9-17(27-3)10-8-16)21-20(5-4-12-22-21)28(25,26)23(18)2/h4-13H,14H2,1-3H3.
What are the key properties of 11-[(4-methoxyphenyl)methyl]-6,9-dimethylpyrido[3,2-c][2,1,5]benzothiadiazepine 5,5-dioxide?
11-[(4-methoxyphenyl)methyl]-6,9-dimethylpyrido[3,2-c][2,1,5]benzothiadiazepine 5,5-dioxide has a molecular weight of 395.48 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[(4-methoxyphenyl)methyl]-6,9-dimethylpyrido[3,2-c][2,1,5]benzothiadiazepine 5,5-dioxide is sourced from PubChem (CID 11639825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).