2-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]ethanesulfonamide

C19H21ClN4O3S — CID 166430615

IUPAC2-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]ethanesulfonamide
SMILESNS(=O)(=O)CCN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1
InChIInChI=1S/C19H21ClN4O3S/c20-14-5-6-17-15(13-14)19(22-16-3-1-2-4-18(16)27-17)24-9-7-23(8-10-24)11-12-28(21,25)26/h1-6,13H,7-12H2,(H2,21,25,26)
InChIKeyUNQZJWATTRIUHD-UHFFFAOYSA-N
MW420.92 g/mol
LogP2.43
Rot. Bonds3

About 2-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]ethanesulfonamide

2-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]ethanesulfonamide (PubChem CID 166430615) has the molecular formula C19H21ClN4O3S and a molecular weight of 420.92 g/mol. Its IUPAC name is 2-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]ethanesulfonamide.

Molecular Properties

Compound Name2-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]ethanesulfonamide
PubChem CID166430615
Molecular FormulaC19H21ClN4O3S
Molecular Weight420.92 g/mol
Exact Mass420.10
IUPAC Name2-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]ethanesulfonamide
SMILESNS(=O)(=O)CCN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1
InChIInChI=1S/C19H21ClN4O3S/c20-14-5-6-17-15(13-14)19(22-16-3-1-2-4-18(16)27-17)24-9-7-23(8-10-24)11-12-28(21,25)26/h1-6,13H,7-12H2,(H2,21,25,26)
InChIKeyUNQZJWATTRIUHD-UHFFFAOYSA-N
XLogP2.43
TPSA88.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.92
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2-methylidenebutanoic acid
CID 89279711
ethyl 4-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]butanoate
CID 19004079
ethyl 6-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]hexanoate
CID 19004096
sodium;azanide;4-(2-chloroethyl)morpholine;8-chloro-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]benzo[b][1,4]benzoxazepine;8-chloro-6-piperazin-1-ylbenzo[b][1,4]benzoxazepine
CID 161347412
4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboximidamide
CID 58770136
8-chloro-6-[4-[[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]benzo[b][1,4]benzoxazepine
CID 166430626
[1-[(2-aminopyrimidin-5-yl)methyl]-4-fluoropiperidin-4-yl]-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methanone
CID 44817203
6-(4-hexylpiperazin-1-yl)benzo[b][1,4]benzoxazepine
CID 18940413
8-chloro-6-(2,2,3,3,5,5,6,6-octadeuterio-4,4-dimethylpiperazin-4-ium-1-yl)benzo[b][1,4]benzoxazepine iodide
CID 163322107
8-(18F)fluoro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine
CID 46846857
1-[2-(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)ethyl]imidazolidin-2-one
CID 166248297
2-[[4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methyl]benzonitrile
CID 18971345

Frequently Asked Questions

What is the IUPAC name of 2-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]ethanesulfonamide?
The IUPAC name of 2-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]ethanesulfonamide (CID 166430615) is 2-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]ethanesulfonamide.
What is the SMILES notation for 2-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]ethanesulfonamide?
The canonical SMILES for 2-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]ethanesulfonamide is NS(=O)(=O)CCN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1.
What is the InChIKey of 2-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]ethanesulfonamide?
The InChIKey is UNQZJWATTRIUHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4O3S/c20-14-5-6-17-15(13-14)19(22-16-3-1-2-4-18(16)27-17)24-9-7-23(8-10-24)11-12-28(21,25)26/h1-6,13H,7-12H2,(H2,21,25,26).
What are the key properties of 2-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]ethanesulfonamide?
2-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]ethanesulfonamide has a molecular weight of 420.92 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]ethanesulfonamide is sourced from PubChem (CID 166430615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).