3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(2-pyrrolidin-3-ylethyl)propanamide

C18H27N3O5S — CID 119534719

IUPAC3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(2-pyrrolidin-3-ylethyl)propanamide
SMILESO=C(CCNS(=O)(=O)c1ccc2c(c1)OCCCO2)NCCC1CCNC1
InChIInChI=1S/C18H27N3O5S/c22-18(20-8-5-14-4-7-19-13-14)6-9-21-27(23,24)15-2-3-16-17(12-15)26-11-1-10-25-16/h2-3,12,14,19,21H,1,4-11,13H2,(H,20,22)
InChIKeyWKBHRVLUPBJFNP-UHFFFAOYSA-N
MW397.50 g/mol
LogP0.63
Rot. Bonds8

About 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(2-pyrrolidin-3-ylethyl)propanamide

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(2-pyrrolidin-3-ylethyl)propanamide (PubChem CID 119534719) 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-(2-pyrrolidin-3-ylethyl)propanamide.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(2-pyrrolidin-3-ylethyl)propanamide
PubChem CID119534719
Molecular FormulaC18H27N3O5S
Molecular Weight397.50 g/mol
Exact Mass397.17
IUPAC Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(2-pyrrolidin-3-ylethyl)propanamide
SMILESO=C(CCNS(=O)(=O)c1ccc2c(c1)OCCCO2)NCCC1CCNC1
InChIInChI=1S/C18H27N3O5S/c22-18(20-8-5-14-4-7-19-13-14)6-9-21-27(23,24)15-2-3-16-17(12-15)26-11-1-10-25-16/h2-3,12,14,19,21H,1,4-11,13H2,(H,20,22)
InChIKeyWKBHRVLUPBJFNP-UHFFFAOYSA-N
XLogP0.63
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-pyrrolidin-3-ylpropanamide;hydrochloride
CID 119450802
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-(2-piperidin-3-ylethyl)propanamide;hydrochloride
CID 119558343
N-cyclopropyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide
CID 9165528
N-(2-piperidin-3-ylethyl)-3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanamide
CID 119558546
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-methyl-N-piperidin-4-ylpropanamide
CID 119442101
N-[2-(1-adamantyl)ethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide
CID 55350530
3-[(3,4-dimethoxyphenyl)sulfonylamino]-N-(2-piperidin-3-ylethyl)propanamide;hydrochloride
CID 119558527
3-[(4-nitrophenyl)sulfonylamino]-N-(2-piperidin-3-ylethyl)propanamide;hydrochloride
CID 119555842
N-(2-piperidin-3-ylethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 119558128
N-(4-tert-butylphenyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide
CID 24639179
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(4-methylsulfanylphenyl)propanamide
CID 27365344
N-[(2S)-1-aminopropan-2-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide
CID 120507918

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(2-pyrrolidin-3-ylethyl)propanamide?
The IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(2-pyrrolidin-3-ylethyl)propanamide (CID 119534719) is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(2-pyrrolidin-3-ylethyl)propanamide.
What is the SMILES notation for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(2-pyrrolidin-3-ylethyl)propanamide?
The canonical SMILES for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(2-pyrrolidin-3-ylethyl)propanamide is O=C(CCNS(=O)(=O)c1ccc2c(c1)OCCCO2)NCCC1CCNC1.
What is the InChIKey of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(2-pyrrolidin-3-ylethyl)propanamide?
The InChIKey is WKBHRVLUPBJFNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O5S/c22-18(20-8-5-14-4-7-19-13-14)6-9-21-27(23,24)15-2-3-16-17(12-15)26-11-1-10-25-16/h2-3,12,14,19,21H,1,4-11,13H2,(H,20,22).
What are the key properties of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(2-pyrrolidin-3-ylethyl)propanamide?
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(2-pyrrolidin-3-ylethyl)propanamide has a molecular weight of 397.50 g/mol, XLogP of 0.63, 8 rotatable bonds, 3 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-(2-pyrrolidin-3-ylethyl)propanamide is sourced from PubChem (CID 119534719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).