2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)acetamide

C22H27N3O5S — CID 55829171

IUPAC2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)acetamide
SMILESCc1ccc(NC(=O)CN2CCOc3ccccc3C2)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C22H27N3O5S/c1-17-6-7-19(14-21(17)31(27,28)25-9-11-29-12-10-25)23-22(26)16-24-8-13-30-20-5-3-2-4-18(20)15-24/h2-7,14H,8-13,15-16H2,1H3,(H,23,26)
InChIKeyIHVYBUJFONDSLD-UHFFFAOYSA-N
MW445.54 g/mol
LogP1.85
Rot. Bonds5

About 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)acetamide

2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)acetamide (PubChem CID 55829171) has the molecular formula C22H27N3O5S and a molecular weight of 445.54 g/mol. Its IUPAC name is 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)acetamide
PubChem CID55829171
Molecular FormulaC22H27N3O5S
Molecular Weight445.54 g/mol
Exact Mass445.17
IUPAC Name2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)acetamide
SMILESCc1ccc(NC(=O)CN2CCOc3ccccc3C2)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C22H27N3O5S/c1-17-6-7-19(14-21(17)31(27,28)25-9-11-29-12-10-25)23-22(26)16-24-8-13-30-20-5-3-2-4-18(20)15-24/h2-7,14H,8-13,15-16H2,1H3,(H,23,26)
InChIKeyIHVYBUJFONDSLD-UHFFFAOYSA-N
XLogP1.85
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide
CID 55868195
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 55845745
2-chloro-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)acetamide
CID 3409401
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide
CID 55868324
2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-N-phenylacetamide
CID 9100328
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetamide
CID 4840075
(3R)-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-3-phenylbutanamide
CID 7689032
3-(benzenesulfonyl)-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)propanamide
CID 4966347
N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-2-(4-methylphenyl)sulfanylacetamide
CID 16528218
N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-2-phenylmethoxyacetamide
CID 55358424
N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-2-naphthalen-2-ylsulfanylacetamide
CID 16515870
2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)acetamide
CID 16544867

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)acetamide?
The IUPAC name of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)acetamide (CID 55829171) is 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)acetamide?
The canonical SMILES for 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)acetamide is Cc1ccc(NC(=O)CN2CCOc3ccccc3C2)cc1S(=O)(=O)N1CCOCC1.
What is the InChIKey of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)acetamide?
The InChIKey is IHVYBUJFONDSLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5S/c1-17-6-7-19(14-21(17)31(27,28)25-9-11-29-12-10-25)23-22(26)16-24-8-13-30-20-5-3-2-4-18(20)15-24/h2-7,14H,8-13,15-16H2,1H3,(H,23,26).
What are the key properties of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)acetamide?
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)acetamide has a molecular weight of 445.54 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 55829171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).