4-benzo[b][1,4]benzoxazepin-6-yl-N,N-dimethylpiperazine-1-sulfonamide

C19H22N4O3S — CID 166248279

IUPAC4-benzo[b][1,4]benzoxazepin-6-yl-N,N-dimethylpiperazine-1-sulfonamide
SMILESCN(C)S(=O)(=O)N1CCN(C2=Nc3ccccc3Oc3ccccc32)CC1
InChIInChI=1S/C19H22N4O3S/c1-21(2)27(24,25)23-13-11-22(12-14-23)19-15-7-3-5-9-17(15)26-18-10-6-4-8-16(18)20-19/h3-10H,11-14H2,1-2H3
InChIKeyHVVUWYBVFKVEFE-UHFFFAOYSA-N
MW386.48 g/mol
LogP2.29
Rot. Bonds2

About 4-benzo[b][1,4]benzoxazepin-6-yl-N,N-dimethylpiperazine-1-sulfonamide

4-benzo[b][1,4]benzoxazepin-6-yl-N,N-dimethylpiperazine-1-sulfonamide (PubChem CID 166248279) has the molecular formula C19H22N4O3S and a molecular weight of 386.48 g/mol. Its IUPAC name is 4-benzo[b][1,4]benzoxazepin-6-yl-N,N-dimethylpiperazine-1-sulfonamide.

Molecular Properties

Compound Name4-benzo[b][1,4]benzoxazepin-6-yl-N,N-dimethylpiperazine-1-sulfonamide
PubChem CID166248279
Molecular FormulaC19H22N4O3S
Molecular Weight386.48 g/mol
Exact Mass386.14
IUPAC Name4-benzo[b][1,4]benzoxazepin-6-yl-N,N-dimethylpiperazine-1-sulfonamide
SMILESCN(C)S(=O)(=O)N1CCN(C2=Nc3ccccc3Oc3ccccc32)CC1
InChIInChI=1S/C19H22N4O3S/c1-21(2)27(24,25)23-13-11-22(12-14-23)19-15-7-3-5-9-17(15)26-18-10-6-4-8-16(18)20-19/h3-10H,11-14H2,1-2H3
InChIKeyHVVUWYBVFKVEFE-UHFFFAOYSA-N
XLogP2.29
TPSA65.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]benzo[b][1,4]benzoxazepine
CID 46335399
6-(4-propan-2-ylpiperazin-1-yl)benzo[b][1,4]benzoxazepine
CID 70036913
N-[4-(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)sulfonylphenyl]acetamide
CID 46335398
1-(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)-2,2-dimethoxyethanone
CID 167859936
6-(4-hexylpiperazin-1-yl)benzo[b][1,4]benzoxazepine
CID 18940413
2-[(4-benzo[b][1,4]benzoxazepin-6-yl-1,4-diazepan-1-yl)sulfonyl]benzonitrile
CID 42689710
(2S)-1-(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)butan-2-ol
CID 166370801
1-[(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)methyl]cyclopropane-1-carboxylic acid
CID 11603262
6-[4-[(5-methyl-1,3-oxazol-4-yl)methyl]piperazin-1-yl]benzo[b][1,4]benzoxazepine
CID 166271418
1-[2-(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)ethyl]imidazolidin-2-one
CID 166248297
8-(18F)fluoro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine
CID 46846857
4-benzo[b][1,4]benzoxazepin-6-yl-N-(3,4-dimethylphenyl)piperazine-1-carboxamide
CID 46335361

Frequently Asked Questions

What is the IUPAC name of 4-benzo[b][1,4]benzoxazepin-6-yl-N,N-dimethylpiperazine-1-sulfonamide?
The IUPAC name of 4-benzo[b][1,4]benzoxazepin-6-yl-N,N-dimethylpiperazine-1-sulfonamide (CID 166248279) is 4-benzo[b][1,4]benzoxazepin-6-yl-N,N-dimethylpiperazine-1-sulfonamide.
What is the SMILES notation for 4-benzo[b][1,4]benzoxazepin-6-yl-N,N-dimethylpiperazine-1-sulfonamide?
The canonical SMILES for 4-benzo[b][1,4]benzoxazepin-6-yl-N,N-dimethylpiperazine-1-sulfonamide is CN(C)S(=O)(=O)N1CCN(C2=Nc3ccccc3Oc3ccccc32)CC1.
What is the InChIKey of 4-benzo[b][1,4]benzoxazepin-6-yl-N,N-dimethylpiperazine-1-sulfonamide?
The InChIKey is HVVUWYBVFKVEFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3S/c1-21(2)27(24,25)23-13-11-22(12-14-23)19-15-7-3-5-9-17(15)26-18-10-6-4-8-16(18)20-19/h3-10H,11-14H2,1-2H3.
What are the key properties of 4-benzo[b][1,4]benzoxazepin-6-yl-N,N-dimethylpiperazine-1-sulfonamide?
4-benzo[b][1,4]benzoxazepin-6-yl-N,N-dimethylpiperazine-1-sulfonamide has a molecular weight of 386.48 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzo[b][1,4]benzoxazepin-6-yl-N,N-dimethylpiperazine-1-sulfonamide is sourced from PubChem (CID 166248279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).