N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-4-propoxybenzenesulfonamide

C19H22N2O5S — CID 40889465

IUPACN-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-4-propoxybenzenesulfonamide
SMILESCCCOc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)CCO3)cc1
InChIInChI=1S/C19H22N2O5S/c1-3-11-25-15-5-7-16(8-6-15)27(23,24)20-14-4-9-18-17(13-14)19(22)21(2)10-12-26-18/h4-9,13,20H,3,10-12H2,1-2H3
InChIKeyGAIREPUITXJJAS-UHFFFAOYSA-N
MW390.46 g/mol
LogP2.74
Rot. Bonds6

About N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-4-propoxybenzenesulfonamide

N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-4-propoxybenzenesulfonamide (PubChem CID 40889465) has the molecular formula C19H22N2O5S and a molecular weight of 390.46 g/mol. Its IUPAC name is N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-4-propoxybenzenesulfonamide.

Molecular Properties

Compound NameN-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-4-propoxybenzenesulfonamide
PubChem CID40889465
Molecular FormulaC19H22N2O5S
Molecular Weight390.46 g/mol
Exact Mass390.12
IUPAC NameN-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-4-propoxybenzenesulfonamide
SMILESCCCOc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)CCO3)cc1
InChIInChI=1S/C19H22N2O5S/c1-3-11-25-15-5-7-16(8-6-15)27(23,24)20-14-4-9-18-17(13-14)19(22)21(2)10-12-26-18/h4-9,13,20H,3,10-12H2,1-2H3
InChIKeyGAIREPUITXJJAS-UHFFFAOYSA-N
XLogP2.74
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-4-phenylbenzenesulfonamide
CID 40889470
N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-4-nitrobenzenesulfonamide
CID 44964443
3-chloro-4-methyl-N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)benzenesulfonamide
CID 40889462
N-(4-propoxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110776965
3-methyl-N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)benzenesulfonamide
CID 40889445
1-methyl-N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)imidazole-4-sulfonamide
CID 71806091
2,3,5,6-tetramethyl-N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)benzenesulfonamide
CID 18571603
N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)-4-propoxybenzenesulfonamide
CID 40958807
N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-2-phenoxyacetamide
CID 16826896
N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)propanamide
CID 18571551
N-(2-oxo-1-propyl-3,4-dihydroquinolin-6-yl)-4-propoxybenzenesulfonamide
CID 16927341
N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-propoxybenzenesulfonamide
CID 16926598

Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-4-propoxybenzenesulfonamide?
The IUPAC name of N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-4-propoxybenzenesulfonamide (CID 40889465) is N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-4-propoxybenzenesulfonamide.
What is the SMILES notation for N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-4-propoxybenzenesulfonamide?
The canonical SMILES for N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-4-propoxybenzenesulfonamide is CCCOc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)CCO3)cc1.
What is the InChIKey of N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-4-propoxybenzenesulfonamide?
The InChIKey is GAIREPUITXJJAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5S/c1-3-11-25-15-5-7-16(8-6-15)27(23,24)20-14-4-9-18-17(13-14)19(22)21(2)10-12-26-18/h4-9,13,20H,3,10-12H2,1-2H3.
What are the key properties of N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-4-propoxybenzenesulfonamide?
N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-4-propoxybenzenesulfonamide has a molecular weight of 390.46 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-4-propoxybenzenesulfonamide is sourced from PubChem (CID 40889465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).