N-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)methyl]propane-1-sulfonamide

C13H18N2O4S — CID 110783827

IUPACN-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)methyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NCc1ccc2c(c1)NC(=O)CCO2
InChIInChI=1S/C13H18N2O4S/c1-2-7-20(17,18)14-9-10-3-4-12-11(8-10)15-13(16)5-6-19-12/h3-4,8,14H,2,5-7,9H2,1H3,(H,15,16)
InChIKeyZCNABIQNPHGKMJ-UHFFFAOYSA-N
MW298.36 g/mol
LogP1.24
Rot. Bonds5

About N-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)methyl]propane-1-sulfonamide

N-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)methyl]propane-1-sulfonamide (PubChem CID 110783827) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is N-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)methyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)methyl]propane-1-sulfonamide
PubChem CID110783827
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC NameN-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)methyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NCc1ccc2c(c1)NC(=O)CCO2
InChIInChI=1S/C13H18N2O4S/c1-2-7-20(17,18)14-9-10-3-4-12-11(8-10)15-13(16)5-6-19-12/h3-4,8,14H,2,5-7,9H2,1H3,(H,15,16)
InChIKeyZCNABIQNPHGKMJ-UHFFFAOYSA-N
XLogP1.24
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)methyl]propane-1-sulfonamide with MolForge

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Related Compounds

7-[(cyclobutylamino)methyl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 82498132
3,3-dimethyl-N-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)methyl]butanamide
CID 110783804
N-butyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-7-sulfonamide
CID 110759072
N-[2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)ethyl]propanamide
CID 110790118
1-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)methyl]-3-propan-2-ylurea
CID 110775255
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)butane-1-sulfonamide
CID 47371399
N-[(3,3-dimethyl-2-oxo-1H-indol-5-yl)methyl]propane-1-sulfonamide
CID 110784036
7-(2-chloroethyl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 82473509
8-ethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 130009664
2,2-dimethyl-3-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)propanoic acid
CID 82485904
6-oxo-N-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)methyl]-1H-pyridazine-3-carboxamide
CID 110794379
N-methyl-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]ethanesulfonamide
CID 106333609

Frequently Asked Questions

What is the IUPAC name of N-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)methyl]propane-1-sulfonamide?
The IUPAC name of N-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)methyl]propane-1-sulfonamide (CID 110783827) is N-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)methyl]propane-1-sulfonamide.
What is the SMILES notation for N-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)methyl]propane-1-sulfonamide?
The canonical SMILES for N-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)methyl]propane-1-sulfonamide is CCCS(=O)(=O)NCc1ccc2c(c1)NC(=O)CCO2.
What is the InChIKey of N-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)methyl]propane-1-sulfonamide?
The InChIKey is ZCNABIQNPHGKMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-2-7-20(17,18)14-9-10-3-4-12-11(8-10)15-13(16)5-6-19-12/h3-4,8,14H,2,5-7,9H2,1H3,(H,15,16).
What are the key properties of N-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)methyl]propane-1-sulfonamide?
N-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)methyl]propane-1-sulfonamide has a molecular weight of 298.36 g/mol, XLogP of 1.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)methyl]propane-1-sulfonamide is sourced from PubChem (CID 110783827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).