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

C21H25N3O5S — CID 55845745

IUPAC2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
SMILESO=C(CN1CCOc2ccccc2C1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C21H25N3O5S/c25-21(16-23-9-14-29-20-4-2-1-3-17(20)15-23)22-18-5-7-19(8-6-18)30(26,27)24-10-12-28-13-11-24/h1-8H,9-16H2,(H,22,25)
InChIKeyAISONQPSYPSMTB-UHFFFAOYSA-N
MW431.51 g/mol
LogP1.54
Rot. Bonds5

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

2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(4-morpholin-4-ylsulfonylphenyl)acetamide (PubChem CID 55845745) has the molecular formula C21H25N3O5S and a molecular weight of 431.51 g/mol. Its IUPAC name is 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(4-morpholin-4-ylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
PubChem CID55845745
Molecular FormulaC21H25N3O5S
Molecular Weight431.51 g/mol
Exact Mass431.15
IUPAC Name2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
SMILESO=C(CN1CCOc2ccccc2C1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C21H25N3O5S/c25-21(16-23-9-14-29-20-4-2-1-3-17(20)15-23)22-18-5-7-19(8-6-18)30(26,27)24-10-12-28-13-11-24/h1-8H,9-16H2,(H,22,25)
InChIKeyAISONQPSYPSMTB-UHFFFAOYSA-N
XLogP1.54
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide
CID 55868324
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)acetamide
CID 55829171
2-(5-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 71852875
2-(3,4-dihydro-2H-quinolin-1-yl)-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 2087425
2-(4-methylpiperidin-1-yl)-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 1152713
N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-2-morpholin-4-ylacetamide
CID 1071220
N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide
CID 55846263
2-(3,5-dimethylpiperidin-1-yl)-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 4278623
(3S)-2-[2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55934907
2-[4-[2-(dimethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 31998459
N-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 832676
2-(4-morpholin-4-ylsulfonylanilino)-N-phenylacetamide
CID 4880247

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(4-morpholin-4-ylsulfonylphenyl)acetamide?
The IUPAC name of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(4-morpholin-4-ylsulfonylphenyl)acetamide (CID 55845745) is 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(4-morpholin-4-ylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(4-morpholin-4-ylsulfonylphenyl)acetamide?
The canonical SMILES for 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(4-morpholin-4-ylsulfonylphenyl)acetamide is O=C(CN1CCOc2ccccc2C1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1.
What is the InChIKey of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(4-morpholin-4-ylsulfonylphenyl)acetamide?
The InChIKey is AISONQPSYPSMTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5S/c25-21(16-23-9-14-29-20-4-2-1-3-17(20)15-23)22-18-5-7-19(8-6-18)30(26,27)24-10-12-28-13-11-24/h1-8H,9-16H2,(H,22,25).
What are the key properties of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(4-morpholin-4-ylsulfonylphenyl)acetamide?
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(4-morpholin-4-ylsulfonylphenyl)acetamide has a molecular weight of 431.51 g/mol, XLogP of 1.54, 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-morpholin-4-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 55845745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).