7-[2-(4-methoxyphenyl)azepan-1-yl]sulfonyl-1,3,4,5-tetrahydro-1-benzazepin-2-one

C23H28N2O4S — CID 51114581

IUPAC7-[2-(4-methoxyphenyl)azepan-1-yl]sulfonyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCOc1ccc(C2CCCCCN2S(=O)(=O)c2ccc3c(c2)CCCC(=O)N3)cc1
InChIInChI=1S/C23H28N2O4S/c1-29-19-11-9-17(10-12-19)22-7-3-2-4-15-25(22)30(27,28)20-13-14-21-18(16-20)6-5-8-23(26)24-21/h9-14,16,22H,2-8,15H2,1H3,(H,24,26)
InChIKeyVEXQYUOFHYAQOR-UHFFFAOYSA-N
MW428.55 g/mol
LogP4.28
Rot. Bonds4

About 7-[2-(4-methoxyphenyl)azepan-1-yl]sulfonyl-1,3,4,5-tetrahydro-1-benzazepin-2-one

7-[2-(4-methoxyphenyl)azepan-1-yl]sulfonyl-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 51114581) has the molecular formula C23H28N2O4S and a molecular weight of 428.55 g/mol. Its IUPAC name is 7-[2-(4-methoxyphenyl)azepan-1-yl]sulfonyl-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

Compound Name7-[2-(4-methoxyphenyl)azepan-1-yl]sulfonyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
PubChem CID51114581
Molecular FormulaC23H28N2O4S
Molecular Weight428.55 g/mol
Exact Mass428.18
IUPAC Name7-[2-(4-methoxyphenyl)azepan-1-yl]sulfonyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCOc1ccc(C2CCCCCN2S(=O)(=O)c2ccc3c(c2)CCCC(=O)N3)cc1
InChIInChI=1S/C23H28N2O4S/c1-29-19-11-9-17(10-12-19)22-7-3-2-4-15-25(22)30(27,28)20-13-14-21-18(16-20)6-5-8-23(26)24-21/h9-14,16,22H,2-8,15H2,1H3,(H,24,26)
InChIKeyVEXQYUOFHYAQOR-UHFFFAOYSA-N
XLogP4.28
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.55
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2-(4-methoxyphenyl)pyrrolidine
CID 134017312
7-[(2S)-2-methylpiperidin-1-yl]sulfonyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 94602506
(2R)-1-(benzenesulfonyl)-2-(4-methoxyphenyl)azepane
CID 38257342
(2S)-1-(benzenesulfonyl)-2-(4-methoxyphenyl)azepane
CID 38257339
1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-2-(4-methoxyphenyl)pyrrolidine
CID 51178722
2-(4-methoxyphenyl)-1-(4-nitrophenyl)sulfonylazepane
CID 53096146
4-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]sulfonylbenzamide
CID 27304150
dimethyl 5-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]sulfonylbenzene-1,3-dicarboxylate
CID 26545109
1-(4-bromophenyl)sulfonyl-2-(4-methoxyphenyl)pyrrolidine
CID 17486697
(2S)-2-(4-methoxyphenyl)-1-(2,4,6-trimethylphenyl)sulfonylazepane
CID 95078922
2-(3-fluorophenyl)-1-(4-methoxyphenyl)sulfonylazepane
CID 53096130
(2S)-2-(3-fluorophenyl)-1-(4-methoxyphenyl)sulfonylazepane
CID 95078943

Frequently Asked Questions

What is the IUPAC name of 7-[2-(4-methoxyphenyl)azepan-1-yl]sulfonyl-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The IUPAC name of 7-[2-(4-methoxyphenyl)azepan-1-yl]sulfonyl-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 51114581) is 7-[2-(4-methoxyphenyl)azepan-1-yl]sulfonyl-1,3,4,5-tetrahydro-1-benzazepin-2-one.
What is the SMILES notation for 7-[2-(4-methoxyphenyl)azepan-1-yl]sulfonyl-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The canonical SMILES for 7-[2-(4-methoxyphenyl)azepan-1-yl]sulfonyl-1,3,4,5-tetrahydro-1-benzazepin-2-one is COc1ccc(C2CCCCCN2S(=O)(=O)c2ccc3c(c2)CCCC(=O)N3)cc1.
What is the InChIKey of 7-[2-(4-methoxyphenyl)azepan-1-yl]sulfonyl-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The InChIKey is VEXQYUOFHYAQOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4S/c1-29-19-11-9-17(10-12-19)22-7-3-2-4-15-25(22)30(27,28)20-13-14-21-18(16-20)6-5-8-23(26)24-21/h9-14,16,22H,2-8,15H2,1H3,(H,24,26).
What are the key properties of 7-[2-(4-methoxyphenyl)azepan-1-yl]sulfonyl-1,3,4,5-tetrahydro-1-benzazepin-2-one?
7-[2-(4-methoxyphenyl)azepan-1-yl]sulfonyl-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 428.55 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(4-methoxyphenyl)azepan-1-yl]sulfonyl-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 51114581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).