N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide

C23H29N3O4S — CID 55868324

IUPACN-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide
SMILESO=C(CN1CCOc2ccccc2C1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C23H29N3O4S/c27-23(18-25-15-16-30-22-8-4-3-7-19(22)17-25)24-20-9-11-21(12-10-20)31(28,29)26-13-5-1-2-6-14-26/h3-4,7-12H,1-2,5-6,13-18H2,(H,24,27)
InChIKeyFMLVKZRODOPWDN-UHFFFAOYSA-N
MW443.57 g/mol
LogP3.08
Rot. Bonds5

About N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide

N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide (PubChem CID 55868324) has the molecular formula C23H29N3O4S and a molecular weight of 443.57 g/mol. Its IUPAC name is N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide.

Molecular Properties

Compound NameN-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide
PubChem CID55868324
Molecular FormulaC23H29N3O4S
Molecular Weight443.57 g/mol
Exact Mass443.19
IUPAC NameN-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide
SMILESO=C(CN1CCOc2ccccc2C1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C23H29N3O4S/c27-23(18-25-15-16-30-22-8-4-3-7-19(22)17-25)24-20-9-11-21(12-10-20)31(28,29)26-13-5-1-2-6-14-26/h3-4,7-12H,1-2,5-6,13-18H2,(H,24,27)
InChIKeyFMLVKZRODOPWDN-UHFFFAOYSA-N
XLogP3.08
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 55845745
N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide
CID 55846263
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)acetamide
CID 55829171
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)ethanone
CID 55845754
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide
CID 55868195
2-(2,3-dihydroindol-1-yl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 4784422
2-[4-(2-chlorophenyl)piperazin-1-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 4818491
2-(2,3-dihydro-1-benzofuran-5-yl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 17493168
2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 8899749
2-[4-(benzenesulfonyl)piperazin-1-yl]-N-(4-piperidin-1-ylphenyl)acetamide
CID 27175232
2-(benzenesulfonyl)-N-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 3160801
2-[4-(2-fluorophenyl)piperazin-1-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 4818382

Frequently Asked Questions

What is the IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide?
The IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide (CID 55868324) is N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide.
What is the SMILES notation for N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide?
The canonical SMILES for N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide is O=C(CN1CCOc2ccccc2C1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1.
What is the InChIKey of N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide?
The InChIKey is FMLVKZRODOPWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4S/c27-23(18-25-15-16-30-22-8-4-3-7-19(22)17-25)24-20-9-11-21(12-10-20)31(28,29)26-13-5-1-2-6-14-26/h3-4,7-12H,1-2,5-6,13-18H2,(H,24,27).
What are the key properties of N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide?
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide has a molecular weight of 443.57 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide is sourced from PubChem (CID 55868324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).