2-[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]sulfonylbenzonitrile

C26H24N4O4S — CID 42876000

IUPAC2-[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]sulfonylbenzonitrile
SMILESCOc1ccc2c(c1)Oc1ccccc1N=C2N1CCN(S(=O)(=O)c2ccccc2C#N)C(C)C1
InChIInChI=1S/C26H24N4O4S/c1-18-17-29(13-14-30(18)35(31,32)25-10-6-3-7-19(25)16-27)26-21-12-11-20(33-2)15-24(21)34-23-9-5-4-8-22(23)28-26/h3-12,15,18H,13-14,17H2,1-2H3
InChIKeyMNEIIBCBBWOEGJ-UHFFFAOYSA-N
MW488.57 g/mol
LogP4.15
Rot. Bonds3

About 2-[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]sulfonylbenzonitrile

2-[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]sulfonylbenzonitrile (PubChem CID 42876000) has the molecular formula C26H24N4O4S and a molecular weight of 488.57 g/mol. Its IUPAC name is 2-[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name2-[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]sulfonylbenzonitrile
PubChem CID42876000
Molecular FormulaC26H24N4O4S
Molecular Weight488.57 g/mol
Exact Mass488.15
IUPAC Name2-[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]sulfonylbenzonitrile
SMILESCOc1ccc2c(c1)Oc1ccccc1N=C2N1CCN(S(=O)(=O)c2ccccc2C#N)C(C)C1
InChIInChI=1S/C26H24N4O4S/c1-18-17-29(13-14-30(18)35(31,32)25-10-6-3-7-19(25)16-27)26-21-12-11-20(33-2)15-24(21)34-23-9-5-4-8-22(23)28-26/h3-12,15,18H,13-14,17H2,1-2H3
InChIKeyMNEIIBCBBWOEGJ-UHFFFAOYSA-N
XLogP4.15
TPSA95.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.57
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-2-methylpiperazin-1-yl]sulfonylbenzonitrile
CID 42689828
6-[(3S)-4-(4-chlorophenyl)sulfonyl-3-methylpiperazin-1-yl]-9-methoxybenzo[b][1,4]benzoxazepine
CID 93006996
6-[(3R)-4-(3-fluoro-4-methylphenyl)sulfonyl-3-methylpiperazin-1-yl]-9-methoxybenzo[b][1,4]benzoxazepine
CID 93007006
6-[4-(4-methoxyphenyl)sulfonyl-3-methylpiperazin-1-yl]-8-methylbenzo[b][1,4]benzoxazepine
CID 42689906
6-[(3S)-4-(4-methoxyphenyl)sulfonyl-3-methylpiperazin-1-yl]-8-methylbenzo[b][1,4]benzoxazepine
CID 93007060
[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-thiophen-2-ylmethanone
CID 42875833
[(2S)-4-benzo[b][1,4]benzoxazepin-6-yl-2-methylpiperazin-1-yl]-(3-methoxyphenyl)methanone
CID 93006290
2-[(4-benzo[b][1,4]benzoxazepin-6-yl-1,4-diazepan-1-yl)sulfonyl]benzonitrile
CID 42689710
10-methoxy-6-[4-(3-methoxyphenyl)sulfonyl-3-methylpiperazin-1-yl]benzo[b][1,4]benzoxazepine
CID 42689875
(2-chloro-3-pyridinyl)-[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]methanone
CID 42688428
2-(4-fluorophenyl)-1-[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]ethanone
CID 42875838
1-[(2R)-4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-3,3-dimethylbutan-1-one
CID 93006479

Frequently Asked Questions

What is the IUPAC name of 2-[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 2-[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]sulfonylbenzonitrile (CID 42876000) is 2-[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 2-[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 2-[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]sulfonylbenzonitrile is COc1ccc2c(c1)Oc1ccccc1N=C2N1CCN(S(=O)(=O)c2ccccc2C#N)C(C)C1.
What is the InChIKey of 2-[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is MNEIIBCBBWOEGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O4S/c1-18-17-29(13-14-30(18)35(31,32)25-10-6-3-7-19(25)16-27)26-21-12-11-20(33-2)15-24(21)34-23-9-5-4-8-22(23)28-26/h3-12,15,18H,13-14,17H2,1-2H3.
What are the key properties of 2-[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]sulfonylbenzonitrile?
2-[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 488.57 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 42876000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).