3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[(4-ethoxy-3-methoxyphenyl)methyl]propanamide

C22H28N2O7S — CID 55659973

IUPAC3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[(4-ethoxy-3-methoxyphenyl)methyl]propanamide
SMILESCCOc1ccc(CNC(=O)CCNS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1OC
InChIInChI=1S/C22H28N2O7S/c1-3-29-18-7-5-16(13-20(18)28-2)15-23-22(25)9-10-24-32(26,27)17-6-8-19-21(14-17)31-12-4-11-30-19/h5-8,13-14,24H,3-4,9-12,15H2,1-2H3,(H,23,25)
InChIKeyKUHRQBYJJGUHBR-UHFFFAOYSA-N
MW464.54 g/mol
LogP2.24
Rot. Bonds10

About 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[(4-ethoxy-3-methoxyphenyl)methyl]propanamide

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[(4-ethoxy-3-methoxyphenyl)methyl]propanamide (PubChem CID 55659973) has the molecular formula C22H28N2O7S and a molecular weight of 464.54 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[(4-ethoxy-3-methoxyphenyl)methyl]propanamide.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[(4-ethoxy-3-methoxyphenyl)methyl]propanamide
PubChem CID55659973
Molecular FormulaC22H28N2O7S
Molecular Weight464.54 g/mol
Exact Mass464.16
IUPAC Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[(4-ethoxy-3-methoxyphenyl)methyl]propanamide
SMILESCCOc1ccc(CNC(=O)CCNS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1OC
InChIInChI=1S/C22H28N2O7S/c1-3-29-18-7-5-16(13-20(18)28-2)15-23-22(25)9-10-24-32(26,27)17-6-8-19-21(14-17)31-12-4-11-30-19/h5-8,13-14,24H,3-4,9-12,15H2,1-2H3,(H,23,25)
InChIKeyKUHRQBYJJGUHBR-UHFFFAOYSA-N
XLogP2.24
TPSA112.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 7510289
N-[2-(3,4-dimethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 1148827
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]propanamide
CID 55619928
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[(4-methoxyphenyl)methyl]-N-methylpropanamide
CID 55351922
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]propanamide
CID 55853726
3-(4-ethoxy-3-methoxyphenyl)-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]propanamide
CID 108574295
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(4-ethoxyphenyl)butanamide
CID 26561486
N-cyclopropyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide
CID 9165528
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3,4-dimethoxybenzamide
CID 110780516
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[(3-fluoro-4-methoxyphenyl)methyl]-3-methylbutanamide
CID 55677687
6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[(2,3-dimethoxyphenyl)methyl]hexanamide
CID 55582418
(4-methylphenyl)methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoate
CID 7803568

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[(4-ethoxy-3-methoxyphenyl)methyl]propanamide?
The IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[(4-ethoxy-3-methoxyphenyl)methyl]propanamide (CID 55659973) is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[(4-ethoxy-3-methoxyphenyl)methyl]propanamide.
What is the SMILES notation for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[(4-ethoxy-3-methoxyphenyl)methyl]propanamide?
The canonical SMILES for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[(4-ethoxy-3-methoxyphenyl)methyl]propanamide is CCOc1ccc(CNC(=O)CCNS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1OC.
What is the InChIKey of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[(4-ethoxy-3-methoxyphenyl)methyl]propanamide?
The InChIKey is KUHRQBYJJGUHBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O7S/c1-3-29-18-7-5-16(13-20(18)28-2)15-23-22(25)9-10-24-32(26,27)17-6-8-19-21(14-17)31-12-4-11-30-19/h5-8,13-14,24H,3-4,9-12,15H2,1-2H3,(H,23,25).
What are the key properties of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[(4-ethoxy-3-methoxyphenyl)methyl]propanamide?
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[(4-ethoxy-3-methoxyphenyl)methyl]propanamide has a molecular weight of 464.54 g/mol, XLogP of 2.24, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[(4-ethoxy-3-methoxyphenyl)methyl]propanamide is sourced from PubChem (CID 55659973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).