2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide

C20H25N3O4S — CID 55868195

IUPAC2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide
SMILESCc1ccc(NC(=O)CN2CCOc3ccccc3C2)cc1S(=O)(=O)N(C)C
InChIInChI=1S/C20H25N3O4S/c1-15-8-9-17(12-19(15)28(25,26)22(2)3)21-20(24)14-23-10-11-27-18-7-5-4-6-16(18)13-23/h4-9,12H,10-11,13-14H2,1-3H3,(H,21,24)
InChIKeyPPRHCEKTBWIOJH-UHFFFAOYSA-N
MW403.50 g/mol
LogP2.08
Rot. Bonds5

About 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide

2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide (PubChem CID 55868195) has the molecular formula C20H25N3O4S and a molecular weight of 403.50 g/mol. Its IUPAC name is 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide.

Molecular Properties

Compound Name2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide
PubChem CID55868195
Molecular FormulaC20H25N3O4S
Molecular Weight403.50 g/mol
Exact Mass403.16
IUPAC Name2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide
SMILESCc1ccc(NC(=O)CN2CCOc3ccccc3C2)cc1S(=O)(=O)N(C)C
InChIInChI=1S/C20H25N3O4S/c1-15-8-9-17(12-19(15)28(25,26)22(2)3)21-20(24)14-23-10-11-27-18-7-5-4-6-16(18)13-23/h4-9,12H,10-11,13-14H2,1-3H3,(H,21,24)
InChIKeyPPRHCEKTBWIOJH-UHFFFAOYSA-N
XLogP2.08
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 52.08
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-methyl-3-morpholin-4-ylsulfonylphenyl)acetamide
CID 55829171
2-(4-aminopiperidin-1-yl)-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide;hydrochloride
CID 119907721
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 55845745
2-[4-[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl]piperazin-1-yl]-N-prop-2-enylacetamide
CID 43036038
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-(1-methylpyrazol-3-yl)acetamide
CID 135112335
N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide
CID 55845623
2-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide
CID 96535035
ethyl 5-[[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]amino]-3-methylthiophene-2-carboxylate
CID 55830976
2-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide
CID 100901454
2-[4-(2-cyano-3-fluorophenyl)piperazin-1-yl]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide
CID 55680557
1-[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl]-N-(3-methoxypropyl)piperidine-4-carboxamide
CID 55989659

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide?
The IUPAC name of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide (CID 55868195) is 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide.
What is the SMILES notation for 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide?
The canonical SMILES for 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide is Cc1ccc(NC(=O)CN2CCOc3ccccc3C2)cc1S(=O)(=O)N(C)C.
What is the InChIKey of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide?
The InChIKey is PPRHCEKTBWIOJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4S/c1-15-8-9-17(12-19(15)28(25,26)22(2)3)21-20(24)14-23-10-11-27-18-7-5-4-6-16(18)13-23/h4-9,12H,10-11,13-14H2,1-3H3,(H,21,24).
What are the key properties of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide?
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide has a molecular weight of 403.50 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide is sourced from PubChem (CID 55868195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).