N-[2-[(5-benzyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)oxy]ethyl]propane-1-sulfonamide

C21H28N2O4S — CID 121273875

IUPACN-[2-[(5-benzyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)oxy]ethyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NCCOc1ccc2c(c1)C(Cc1ccccc1)NCCO2
InChIInChI=1S/C21H28N2O4S/c1-2-14-28(24,25)23-11-13-26-18-8-9-21-19(16-18)20(22-10-12-27-21)15-17-6-4-3-5-7-17/h3-9,16,20,22-23H,2,10-15H2,1H3
InChIKeyPQGFSHSQNSLPLB-UHFFFAOYSA-N
MW404.53 g/mol
LogP2.66
Rot. Bonds9

About N-[2-[(5-benzyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)oxy]ethyl]propane-1-sulfonamide

N-[2-[(5-benzyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)oxy]ethyl]propane-1-sulfonamide (PubChem CID 121273875) has the molecular formula C21H28N2O4S and a molecular weight of 404.53 g/mol. Its IUPAC name is N-[2-[(5-benzyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)oxy]ethyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[2-[(5-benzyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)oxy]ethyl]propane-1-sulfonamide
PubChem CID121273875
Molecular FormulaC21H28N2O4S
Molecular Weight404.53 g/mol
Exact Mass404.18
IUPAC NameN-[2-[(5-benzyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)oxy]ethyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NCCOc1ccc2c(c1)C(Cc1ccccc1)NCCO2
InChIInChI=1S/C21H28N2O4S/c1-2-14-28(24,25)23-11-13-26-18-8-9-21-19(16-18)20(22-10-12-27-21)15-17-6-4-3-5-7-17/h3-9,16,20,22-23H,2,10-15H2,1H3
InChIKeyPQGFSHSQNSLPLB-UHFFFAOYSA-N
XLogP2.66
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(5-benzyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)oxy]ethyl]propane-1-sulfonamide?
The IUPAC name of N-[2-[(5-benzyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)oxy]ethyl]propane-1-sulfonamide (CID 121273875) is N-[2-[(5-benzyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)oxy]ethyl]propane-1-sulfonamide.
What is the SMILES notation for N-[2-[(5-benzyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)oxy]ethyl]propane-1-sulfonamide?
The canonical SMILES for N-[2-[(5-benzyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)oxy]ethyl]propane-1-sulfonamide is CCCS(=O)(=O)NCCOc1ccc2c(c1)C(Cc1ccccc1)NCCO2.
What is the InChIKey of N-[2-[(5-benzyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)oxy]ethyl]propane-1-sulfonamide?
The InChIKey is PQGFSHSQNSLPLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4S/c1-2-14-28(24,25)23-11-13-26-18-8-9-21-19(16-18)20(22-10-12-27-21)15-17-6-4-3-5-7-17/h3-9,16,20,22-23H,2,10-15H2,1H3.
What are the key properties of N-[2-[(5-benzyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)oxy]ethyl]propane-1-sulfonamide?
N-[2-[(5-benzyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)oxy]ethyl]propane-1-sulfonamide has a molecular weight of 404.53 g/mol, XLogP of 2.66, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5-benzyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)oxy]ethyl]propane-1-sulfonamide is sourced from PubChem (CID 121273875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).