2-[(4-benzo[b][1,4]benzoxazepin-6-yl-1,4-diazepan-1-yl)sulfonyl]benzonitrile

C25H22N4O3S — CID 42689710

IUPAC2-[(4-benzo[b][1,4]benzoxazepin-6-yl-1,4-diazepan-1-yl)sulfonyl]benzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)N1CCCN(C2=Nc3ccccc3Oc3ccccc32)CC1
InChIInChI=1S/C25H22N4O3S/c26-18-19-8-1-6-13-24(19)33(30,31)29-15-7-14-28(16-17-29)25-20-9-2-4-11-22(20)32-23-12-5-3-10-21(23)27-25/h1-6,8-13H,7,14-17H2
InChIKeyACNQICBOSJKWDO-UHFFFAOYSA-N
MW458.54 g/mol
LogP4.14
Rot. Bonds2

About 2-[(4-benzo[b][1,4]benzoxazepin-6-yl-1,4-diazepan-1-yl)sulfonyl]benzonitrile

2-[(4-benzo[b][1,4]benzoxazepin-6-yl-1,4-diazepan-1-yl)sulfonyl]benzonitrile (PubChem CID 42689710) has the molecular formula C25H22N4O3S and a molecular weight of 458.54 g/mol. Its IUPAC name is 2-[(4-benzo[b][1,4]benzoxazepin-6-yl-1,4-diazepan-1-yl)sulfonyl]benzonitrile.

Molecular Properties

Compound Name2-[(4-benzo[b][1,4]benzoxazepin-6-yl-1,4-diazepan-1-yl)sulfonyl]benzonitrile
PubChem CID42689710
Molecular FormulaC25H22N4O3S
Molecular Weight458.54 g/mol
Exact Mass458.14
IUPAC Name2-[(4-benzo[b][1,4]benzoxazepin-6-yl-1,4-diazepan-1-yl)sulfonyl]benzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)N1CCCN(C2=Nc3ccccc3Oc3ccccc32)CC1
InChIInChI=1S/C25H22N4O3S/c26-18-19-8-1-6-13-24(19)33(30,31)29-15-7-14-28(16-17-29)25-20-9-2-4-11-22(20)32-23-12-5-3-10-21(23)27-25/h1-6,8-13H,7,14-17H2
InChIKeyACNQICBOSJKWDO-UHFFFAOYSA-N
XLogP4.14
TPSA86.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[(4-benzo[b][1,4]benzoxazepin-6-yl-1,4-diazepan-1-yl)sulfonyl]benzonitrile with MolForge

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Related Compounds

6-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]benzo[b][1,4]benzoxazepine
CID 46335399
2-[[4-(3,5-dichloro-4-pyridinyl)-1,4-diazepan-1-yl]sulfonyl]benzonitrile
CID 24852838
2-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]sulfonylbenzonitrile
CID 122334539
2-[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]sulfonylbenzonitrile
CID 42876000
4-benzo[b][1,4]benzoxazepin-6-yl-N,N-dimethylpiperazine-1-sulfonamide
CID 166248279
N-[4-(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)sulfonylphenyl]acetamide
CID 46335398
2-[4-(4-chlorophenyl)piperazin-1-yl]sulfonylbenzonitrile
CID 3305969
2-[4-(6-oxo-1H-pyridin-3-yl)piperazin-1-yl]sulfonylbenzonitrile
CID 110736013
10-methoxy-6-[4-(4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]benzo[b][1,4]benzoxazepine
CID 42689884
6-(4-propan-2-ylpiperazin-1-yl)benzo[b][1,4]benzoxazepine
CID 70036913
2-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]sulfonylbenzonitrile
CID 31012765
5-bromo-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]benzonitrile
CID 133451277

Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzo[b][1,4]benzoxazepin-6-yl-1,4-diazepan-1-yl)sulfonyl]benzonitrile?
The IUPAC name of 2-[(4-benzo[b][1,4]benzoxazepin-6-yl-1,4-diazepan-1-yl)sulfonyl]benzonitrile (CID 42689710) is 2-[(4-benzo[b][1,4]benzoxazepin-6-yl-1,4-diazepan-1-yl)sulfonyl]benzonitrile.
What is the SMILES notation for 2-[(4-benzo[b][1,4]benzoxazepin-6-yl-1,4-diazepan-1-yl)sulfonyl]benzonitrile?
The canonical SMILES for 2-[(4-benzo[b][1,4]benzoxazepin-6-yl-1,4-diazepan-1-yl)sulfonyl]benzonitrile is N#Cc1ccccc1S(=O)(=O)N1CCCN(C2=Nc3ccccc3Oc3ccccc32)CC1.
What is the InChIKey of 2-[(4-benzo[b][1,4]benzoxazepin-6-yl-1,4-diazepan-1-yl)sulfonyl]benzonitrile?
The InChIKey is ACNQICBOSJKWDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O3S/c26-18-19-8-1-6-13-24(19)33(30,31)29-15-7-14-28(16-17-29)25-20-9-2-4-11-22(20)32-23-12-5-3-10-21(23)27-25/h1-6,8-13H,7,14-17H2.
What are the key properties of 2-[(4-benzo[b][1,4]benzoxazepin-6-yl-1,4-diazepan-1-yl)sulfonyl]benzonitrile?
2-[(4-benzo[b][1,4]benzoxazepin-6-yl-1,4-diazepan-1-yl)sulfonyl]benzonitrile has a molecular weight of 458.54 g/mol, XLogP of 4.14, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzo[b][1,4]benzoxazepin-6-yl-1,4-diazepan-1-yl)sulfonyl]benzonitrile is sourced from PubChem (CID 42689710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).