3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-methyl-N-piperidin-4-ylpropanamide

C18H27N3O5S — CID 119442101

IUPAC3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-methyl-N-piperidin-4-ylpropanamide
SMILESCN(C(=O)CCNS(=O)(=O)c1ccc2c(c1)OCCCO2)C1CCNCC1
InChIInChI=1S/C18H27N3O5S/c1-21(14-5-8-19-9-6-14)18(22)7-10-20-27(23,24)15-3-4-16-17(13-15)26-12-2-11-25-16/h3-4,13-14,19-20H,2,5-12H2,1H3
InChIKeyMEUUPGXIYHVFSA-UHFFFAOYSA-N
MW397.50 g/mol
LogP0.73
Rot. Bonds6

About 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-methyl-N-piperidin-4-ylpropanamide

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-methyl-N-piperidin-4-ylpropanamide (PubChem CID 119442101) has the molecular formula C18H27N3O5S and a molecular weight of 397.50 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-methyl-N-piperidin-4-ylpropanamide.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-methyl-N-piperidin-4-ylpropanamide
PubChem CID119442101
Molecular FormulaC18H27N3O5S
Molecular Weight397.50 g/mol
Exact Mass397.17
IUPAC Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-methyl-N-piperidin-4-ylpropanamide
SMILESCN(C(=O)CCNS(=O)(=O)c1ccc2c(c1)OCCCO2)C1CCNCC1
InChIInChI=1S/C18H27N3O5S/c1-21(14-5-8-19-9-6-14)18(22)7-10-20-27(23,24)15-3-4-16-17(13-15)26-12-2-11-25-16/h3-4,13-14,19-20H,2,5-12H2,1H3
InChIKeyMEUUPGXIYHVFSA-UHFFFAOYSA-N
XLogP0.73
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-cycloheptyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-methylpropanamide
CID 55599177
3-[(4-fluorophenyl)sulfonylamino]-N-methyl-N-piperidin-4-ylpropanamide;hydrochloride
CID 119441195
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-pyrrolidin-3-ylpropanamide;hydrochloride
CID 119450802
N-methyl-N-pyrrolidin-3-yl-3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanamide
CID 119553738
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(2-pyrrolidin-3-ylethyl)propanamide
CID 119534719
N-cyclopropyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide
CID 9165528
N-cyclopropyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[(2-fluorophenyl)methyl]propanamide
CID 55437911
N-[3-(3-methylpiperazin-1-yl)-3-oxopropyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 119577531
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[1-(4-fluorophenyl)ethyl]-N-methylpropanamide
CID 55463644
N-methyl-N-piperidin-4-yl-3-(pyridin-3-ylsulfonylamino)propanamide;dihydrochloride
CID 119443531
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[(4-methoxyphenyl)methyl]-N-methylpropanamide
CID 55351922
N-[3-(3,5-dimethylpiperidin-1-yl)-3-oxopropyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 55347689

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-methyl-N-piperidin-4-ylpropanamide?
The IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-methyl-N-piperidin-4-ylpropanamide (CID 119442101) is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-methyl-N-piperidin-4-ylpropanamide.
What is the SMILES notation for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-methyl-N-piperidin-4-ylpropanamide?
The canonical SMILES for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-methyl-N-piperidin-4-ylpropanamide is CN(C(=O)CCNS(=O)(=O)c1ccc2c(c1)OCCCO2)C1CCNCC1.
What is the InChIKey of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-methyl-N-piperidin-4-ylpropanamide?
The InChIKey is MEUUPGXIYHVFSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O5S/c1-21(14-5-8-19-9-6-14)18(22)7-10-20-27(23,24)15-3-4-16-17(13-15)26-12-2-11-25-16/h3-4,13-14,19-20H,2,5-12H2,1H3.
What are the key properties of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-methyl-N-piperidin-4-ylpropanamide?
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-methyl-N-piperidin-4-ylpropanamide has a molecular weight of 397.50 g/mol, XLogP of 0.73, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-methyl-N-piperidin-4-ylpropanamide is sourced from PubChem (CID 119442101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).