N-[2-[(5-benzyl-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)oxy]ethyl]ethanesulfonamide

C21H27NO4S — CID 158915110

IUPACN-[2-[(5-benzyl-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)oxy]ethyl]ethanesulfonamide
SMILESCCS(=O)(=O)NCCOc1ccc2c(c1)C(Cc1ccccc1)CCCO2
InChIInChI=1S/C21H27NO4S/c1-2-27(23,24)22-12-14-25-19-10-11-21-20(16-19)18(9-6-13-26-21)15-17-7-4-3-5-8-17/h3-5,7-8,10-11,16,18,22H,2,6,9,12-15H2,1H3
InChIKeyJHDCHZOUNXWQAS-UHFFFAOYSA-N
MW389.52 g/mol
LogP3.50
Rot. Bonds8

About N-[2-[(5-benzyl-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)oxy]ethyl]ethanesulfonamide

N-[2-[(5-benzyl-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)oxy]ethyl]ethanesulfonamide (PubChem CID 158915110) has the molecular formula C21H27NO4S and a molecular weight of 389.52 g/mol. Its IUPAC name is N-[2-[(5-benzyl-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)oxy]ethyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[2-[(5-benzyl-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)oxy]ethyl]ethanesulfonamide
PubChem CID158915110
Molecular FormulaC21H27NO4S
Molecular Weight389.52 g/mol
Exact Mass389.17
IUPAC NameN-[2-[(5-benzyl-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)oxy]ethyl]ethanesulfonamide
SMILESCCS(=O)(=O)NCCOc1ccc2c(c1)C(Cc1ccccc1)CCCO2
InChIInChI=1S/C21H27NO4S/c1-2-27(23,24)22-12-14-25-19-10-11-21-20(16-19)18(9-6-13-26-21)15-17-7-4-3-5-8-17/h3-5,7-8,10-11,16,18,22H,2,6,9,12-15H2,1H3
InChIKeyJHDCHZOUNXWQAS-UHFFFAOYSA-N
XLogP3.50
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(5-benzyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)oxy]ethyl]propane-1-sulfonamide
CID 121273875
N-[2-[[(3R,4R)-3-(azetidin-1-yl)-4-benzyl-3,4-dihydro-2H-chromen-6-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide
CID 71245486
N-[2-[[(3R,4R)-4-benzyl-2,2-dimethyl-3-(methylamino)-3,4-dihydrochromen-6-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide
CID 71245593
N-[2-[[3-(azetidin-1-yl)-4-benzyl-3,4-dihydro-2H-chromen-6-yl]oxy]ethyl]-1-methylimidazole-4-sulfonamide
CID 71249922
N-[2-[[(3S,4S)-4-benzyl-3-(methylamino)-3,4-dihydro-2H-chromen-6-yl]oxy]ethyl]-1-methylimidazole-4-sulfonamide
CID 71245618
2-(6-phenylmethoxy-3,4-dihydro-2H-chromen-4-yl)ethanamine
CID 11948118
N-[2-[[1-[(3-fluorophenyl)methyl]-2,3,4,5-tetrahydro-1H-2-benzazepin-8-yl]oxy]ethyl]ethanesulfonamide
CID 121273866
N-ethyl-7-propoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43512312
N-[2-[[8-benzyl-7-(oxetan-3-ylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide
CID 57471439
ethyl N-[4-benzyl-6-[2-[(1-methylpyrazol-4-yl)sulfonylamino]ethoxy]-3,4-dihydro-2H-chromen-3-yl]carbamate
CID 71245390
N-[2-[[2-(azetidin-1-ylmethyl)-3-benzyl-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]cyclobutanesulfonamide
CID 56656240
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)ethanesulfonamide
CID 110780565

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5-benzyl-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)oxy]ethyl]ethanesulfonamide?
The IUPAC name of N-[2-[(5-benzyl-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)oxy]ethyl]ethanesulfonamide (CID 158915110) is N-[2-[(5-benzyl-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)oxy]ethyl]ethanesulfonamide.
What is the SMILES notation for N-[2-[(5-benzyl-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)oxy]ethyl]ethanesulfonamide?
The canonical SMILES for N-[2-[(5-benzyl-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)oxy]ethyl]ethanesulfonamide is CCS(=O)(=O)NCCOc1ccc2c(c1)C(Cc1ccccc1)CCCO2.
What is the InChIKey of N-[2-[(5-benzyl-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)oxy]ethyl]ethanesulfonamide?
The InChIKey is JHDCHZOUNXWQAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO4S/c1-2-27(23,24)22-12-14-25-19-10-11-21-20(16-19)18(9-6-13-26-21)15-17-7-4-3-5-8-17/h3-5,7-8,10-11,16,18,22H,2,6,9,12-15H2,1H3.
What are the key properties of N-[2-[(5-benzyl-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)oxy]ethyl]ethanesulfonamide?
N-[2-[(5-benzyl-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)oxy]ethyl]ethanesulfonamide has a molecular weight of 389.52 g/mol, XLogP of 3.50, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5-benzyl-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)oxy]ethyl]ethanesulfonamide is sourced from PubChem (CID 158915110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).