N-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propyl]ethanesulfonamide

C14H22N2O3S — CID 131930702

IUPACN-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propyl]ethanesulfonamide
SMILESCCS(=O)(=O)NCC(C)N1CCOc2ccccc2C1
InChIInChI=1S/C14H22N2O3S/c1-3-20(17,18)15-10-12(2)16-8-9-19-14-7-5-4-6-13(14)11-16/h4-7,12,15H,3,8-11H2,1-2H3
InChIKeyFJXNVVHXVUFODC-UHFFFAOYSA-N
MW298.41 g/mol
LogP1.21
Rot. Bonds5

About N-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propyl]ethanesulfonamide

N-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propyl]ethanesulfonamide (PubChem CID 131930702) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is N-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propyl]ethanesulfonamide
PubChem CID131930702
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC NameN-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propyl]ethanesulfonamide
SMILESCCS(=O)(=O)NCC(C)N1CCOc2ccccc2C1
InChIInChI=1S/C14H22N2O3S/c1-3-20(17,18)15-10-12(2)16-8-9-19-14-7-5-4-6-13(14)11-16/h4-7,12,15H,3,8-11H2,1-2H3
InChIKeyFJXNVVHXVUFODC-UHFFFAOYSA-N
XLogP1.21
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propyl]ethanesulfonamide?
The IUPAC name of N-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propyl]ethanesulfonamide (CID 131930702) is N-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propyl]ethanesulfonamide.
What is the SMILES notation for N-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propyl]ethanesulfonamide?
The canonical SMILES for N-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propyl]ethanesulfonamide is CCS(=O)(=O)NCC(C)N1CCOc2ccccc2C1.
What is the InChIKey of N-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propyl]ethanesulfonamide?
The InChIKey is FJXNVVHXVUFODC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-3-20(17,18)15-10-12(2)16-8-9-19-14-7-5-4-6-13(14)11-16/h4-7,12,15H,3,8-11H2,1-2H3.
What are the key properties of N-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propyl]ethanesulfonamide?
N-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propyl]ethanesulfonamide has a molecular weight of 298.41 g/mol, XLogP of 1.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propyl]ethanesulfonamide is sourced from PubChem (CID 131930702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).