N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

C20H24N2O5S — CID 131935385

IUPACN-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
SMILESO=S(=O)(c1ccc2c(c1)OCCCO2)N(Cc1ccccn1)CC1CCCO1
InChIInChI=1S/C20H24N2O5S/c23-28(24,18-7-8-19-20(13-18)27-12-4-11-26-19)22(15-17-6-3-10-25-17)14-16-5-1-2-9-21-16/h1-2,5,7-9,13,17H,3-4,6,10-12,14-15H2
InChIKeyYOEFCFXADGUYBV-UHFFFAOYSA-N
MW404.49 g/mol
LogP2.61
Rot. Bonds6

About N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (PubChem CID 131935385) has the molecular formula C20H24N2O5S and a molecular weight of 404.49 g/mol. Its IUPAC name is N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.

Molecular Properties

Compound NameN-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
PubChem CID131935385
Molecular FormulaC20H24N2O5S
Molecular Weight404.49 g/mol
Exact Mass404.14
IUPAC NameN-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
SMILESO=S(=O)(c1ccc2c(c1)OCCCO2)N(Cc1ccccn1)CC1CCCO1
InChIInChI=1S/C20H24N2O5S/c23-28(24,18-7-8-19-20(13-18)27-12-4-11-26-19)22(15-17-6-3-10-25-17)14-16-5-1-2-9-21-16/h1-2,5,7-9,13,17H,3-4,6,10-12,14-15H2
InChIKeyYOEFCFXADGUYBV-UHFFFAOYSA-N
XLogP2.61
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide with MolForge

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Related Compounds

N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 131951084
1-N-cyclopentyl-4-N-[[(2S)-oxolan-2-yl]methyl]-4-N-(pyridin-2-ylmethyl)benzene-1,4-disulfonamide
CID 1176424
4-(1,2-oxazol-5-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)thiophene-2-sulfonamide
CID 131906726
N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 40615404
N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)ethanamine
CID 144767444
N-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]-1-(oxolan-2-yl)-N-(pyridin-2-ylmethyl)methanamine
CID 45169943
N-[(6-ethoxy-1,3-benzodioxol-5-yl)methyl]-1-(oxolan-2-yl)-N-(pyridin-2-ylmethyl)methanamine
CID 43818156
N-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(oxolan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 3183913
N-[(2-methoxyphenyl)methyl]-3,4-dimethyl-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 51725760
N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]-4-(tetrazol-1-yl)benzenesulfonamide
CID 1439526
2-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-3-yl]oxymethyl]pyridine
CID 131939168
N-ethyl-2-(methylamino)-N-(oxolan-2-ylmethyl)pyridine-4-sulfonamide
CID 62157823

Frequently Asked Questions

What is the IUPAC name of N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The IUPAC name of N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (CID 131935385) is N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.
What is the SMILES notation for N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The canonical SMILES for N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide is O=S(=O)(c1ccc2c(c1)OCCCO2)N(Cc1ccccn1)CC1CCCO1.
What is the InChIKey of N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The InChIKey is YOEFCFXADGUYBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O5S/c23-28(24,18-7-8-19-20(13-18)27-12-4-11-26-19)22(15-17-6-3-10-25-17)14-16-5-1-2-9-21-16/h1-2,5,7-9,13,17H,3-4,6,10-12,14-15H2.
What are the key properties of N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide has a molecular weight of 404.49 g/mol, XLogP of 2.61, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide is sourced from PubChem (CID 131935385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).