2-[4-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]-1,4-diazepan-1-yl]benzonitrile

C22H24N4O3S — CID 112845305

IUPAC2-[4-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]-1,4-diazepan-1-yl]benzonitrile
SMILESN#Cc1ccccc1N1CCCN(S(=O)(=O)c2ccc3c(c2)CCCC(=O)N3)CC1
InChIInChI=1S/C22H24N4O3S/c23-16-18-5-1-2-7-21(18)25-11-4-12-26(14-13-25)30(28,29)19-9-10-20-17(15-19)6-3-8-22(27)24-20/h1-2,5,7,9-10,15H,3-4,6,8,11-14H2,(H,24,27)
InChIKeyFWYQXNQRNPKNSJ-UHFFFAOYSA-N
MW424.53 g/mol
LogP2.73
Rot. Bonds3

About 2-[4-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]-1,4-diazepan-1-yl]benzonitrile

2-[4-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]-1,4-diazepan-1-yl]benzonitrile (PubChem CID 112845305) has the molecular formula C22H24N4O3S and a molecular weight of 424.53 g/mol. Its IUPAC name is 2-[4-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]-1,4-diazepan-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[4-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]-1,4-diazepan-1-yl]benzonitrile
PubChem CID112845305
Molecular FormulaC22H24N4O3S
Molecular Weight424.53 g/mol
Exact Mass424.16
IUPAC Name2-[4-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]-1,4-diazepan-1-yl]benzonitrile
SMILESN#Cc1ccccc1N1CCCN(S(=O)(=O)c2ccc3c(c2)CCCC(=O)N3)CC1
InChIInChI=1S/C22H24N4O3S/c23-16-18-5-1-2-7-21(18)25-11-4-12-26(14-13-25)30(28,29)19-9-10-20-17(15-19)6-3-8-22(27)24-20/h1-2,5,7,9-10,15H,3-4,6,8,11-14H2,(H,24,27)
InChIKeyFWYQXNQRNPKNSJ-UHFFFAOYSA-N
XLogP2.73
TPSA93.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]-1,4-diazepan-1-yl]benzonitrile with MolForge

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Related Compounds

7-(4-benzylpiperazin-1-yl)sulfonyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 46282041
5-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-1,3-dihydroindol-2-one
CID 113076621
6-[4-(6-piperidin-1-ylpyridazin-3-yl)piperazin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one
CID 122334820
2-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]benzonitrile
CID 113080881
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]benzonitrile
CID 69370902
6-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one
CID 7359204
ethyl 4-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]piperazine-1-carboxylate
CID 46282016
2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]benzonitrile
CID 3320579
7-[4-(1-aminoethyl)piperidin-1-yl]sulfonyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 119974817
7-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 126767108
6-(4-benzoylpiperidin-1-yl)sulfonyl-3,4-dihydro-1H-quinolin-2-one
CID 55488624
6-(4-ethylpiperazin-1-yl)sulfonyl-3,4-dihydro-1H-quinolin-2-one
CID 8512292

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]-1,4-diazepan-1-yl]benzonitrile?
The IUPAC name of 2-[4-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]-1,4-diazepan-1-yl]benzonitrile (CID 112845305) is 2-[4-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]-1,4-diazepan-1-yl]benzonitrile.
What is the SMILES notation for 2-[4-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]-1,4-diazepan-1-yl]benzonitrile?
The canonical SMILES for 2-[4-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]-1,4-diazepan-1-yl]benzonitrile is N#Cc1ccccc1N1CCCN(S(=O)(=O)c2ccc3c(c2)CCCC(=O)N3)CC1.
What is the InChIKey of 2-[4-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]-1,4-diazepan-1-yl]benzonitrile?
The InChIKey is FWYQXNQRNPKNSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3S/c23-16-18-5-1-2-7-21(18)25-11-4-12-26(14-13-25)30(28,29)19-9-10-20-17(15-19)6-3-8-22(27)24-20/h1-2,5,7,9-10,15H,3-4,6,8,11-14H2,(H,24,27).
What are the key properties of 2-[4-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]-1,4-diazepan-1-yl]benzonitrile?
2-[4-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]-1,4-diazepan-1-yl]benzonitrile has a molecular weight of 424.53 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]-1,4-diazepan-1-yl]benzonitrile is sourced from PubChem (CID 112845305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).