5-cyclohexylsulfinyl-N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]pentanamide

C22H33NO4S — CID 129295790

IUPAC5-cyclohexylsulfinyl-N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]pentanamide
SMILESO=C(CCCCS(=O)C1CCCCC1)NCCc1ccc2c(c1)OCCCO2
InChIInChI=1S/C22H33NO4S/c24-22(9-4-5-16-28(25)19-7-2-1-3-8-19)23-13-12-18-10-11-20-21(17-18)27-15-6-14-26-20/h10-11,17,19H,1-9,12-16H2,(H,23,24)
InChIKeyJCGYNOLSDODYSH-UHFFFAOYSA-N
MW407.58 g/mol
LogP3.76
Rot. Bonds9

About 5-cyclohexylsulfinyl-N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]pentanamide

5-cyclohexylsulfinyl-N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]pentanamide (PubChem CID 129295790) has the molecular formula C22H33NO4S and a molecular weight of 407.58 g/mol. Its IUPAC name is 5-cyclohexylsulfinyl-N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]pentanamide.

Molecular Properties

Compound Name5-cyclohexylsulfinyl-N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]pentanamide
PubChem CID129295790
Molecular FormulaC22H33NO4S
Molecular Weight407.58 g/mol
Exact Mass407.21
IUPAC Name5-cyclohexylsulfinyl-N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]pentanamide
SMILESO=C(CCCCS(=O)C1CCCCC1)NCCc1ccc2c(c1)OCCCO2
InChIInChI=1S/C22H33NO4S/c24-22(9-4-5-16-28(25)19-7-2-1-3-8-19)23-13-12-18-10-11-20-21(17-18)27-15-6-14-26-20/h10-11,17,19H,1-9,12-16H2,(H,23,24)
InChIKeyJCGYNOLSDODYSH-UHFFFAOYSA-N
XLogP3.76
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.58
LogP ≤ 53.76
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-(3-cyclopentylpropyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide
CID 86944237
N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(4-fluorophenyl)propanamide
CID 110787903
1-cyclohexyl-3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]urea
CID 110775706
4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-4-oxobutanoic acid
CID 9152135
N-cyclooctyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide
CID 86944075
3-amino-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide;hydrochloride
CID 119266691
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(piperidin-4-ylmethyl)butanamide
CID 167751742
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 16574553
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]octanamide;ethane;methane;1-methylpyrrolidine
CID 143934980
N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-thiophen-2-ylpentanamide
CID 110615618
2-amino-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide;hydrochloride
CID 119266692
N-[2-(3-chlorophenyl)ethyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
CID 110767505

Frequently Asked Questions

What is the IUPAC name of 5-cyclohexylsulfinyl-N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]pentanamide?
The IUPAC name of 5-cyclohexylsulfinyl-N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]pentanamide (CID 129295790) is 5-cyclohexylsulfinyl-N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]pentanamide.
What is the SMILES notation for 5-cyclohexylsulfinyl-N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]pentanamide?
The canonical SMILES for 5-cyclohexylsulfinyl-N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]pentanamide is O=C(CCCCS(=O)C1CCCCC1)NCCc1ccc2c(c1)OCCCO2.
What is the InChIKey of 5-cyclohexylsulfinyl-N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]pentanamide?
The InChIKey is JCGYNOLSDODYSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO4S/c24-22(9-4-5-16-28(25)19-7-2-1-3-8-19)23-13-12-18-10-11-20-21(17-18)27-15-6-14-26-20/h10-11,17,19H,1-9,12-16H2,(H,23,24).
What are the key properties of 5-cyclohexylsulfinyl-N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]pentanamide?
5-cyclohexylsulfinyl-N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]pentanamide has a molecular weight of 407.58 g/mol, XLogP of 3.76, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexylsulfinyl-N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]pentanamide is sourced from PubChem (CID 129295790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).