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

C18H27N3O5S — CID 120555315

IUPAC2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(3-methylpiperidin-4-yl)propanamide
SMILESCC(NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)NC1CCNCC1C
InChIInChI=1S/C18H27N3O5S/c1-12-11-19-7-6-15(12)20-18(22)13(2)21-27(23,24)14-4-5-16-17(10-14)26-9-3-8-25-16/h4-5,10,12-13,15,19,21H,3,6-9,11H2,1-2H3,(H,20,22)
InChIKeyNMCGCHSZJPHSQS-UHFFFAOYSA-N
MW397.50 g/mol
LogP0.63
Rot. Bonds5

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

2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(3-methylpiperidin-4-yl)propanamide (PubChem CID 120555315) has the molecular formula C18H27N3O5S and a molecular weight of 397.50 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(3-methylpiperidin-4-yl)propanamide.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(3-methylpiperidin-4-yl)propanamide
PubChem CID120555315
Molecular FormulaC18H27N3O5S
Molecular Weight397.50 g/mol
Exact Mass397.17
IUPAC Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(3-methylpiperidin-4-yl)propanamide
SMILESCC(NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)NC1CCNCC1C
InChIInChI=1S/C18H27N3O5S/c1-12-11-19-7-6-15(12)20-18(22)13(2)21-27(23,24)14-4-5-16-17(10-14)26-9-3-8-25-16/h4-5,10,12-13,15,19,21H,3,6-9,11H2,1-2H3,(H,20,22)
InChIKeyNMCGCHSZJPHSQS-UHFFFAOYSA-N
XLogP0.63
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
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

2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-pyrrolidin-3-ylpropanamide
CID 119453171
N-[(3R,4S)-3-methylpiperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 124516960
(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-methylpropanamide
CID 51089546
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoic acid
CID 3963804
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methyl-N-(4-methylcyclohexyl)butanamide
CID 55341161
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[(2R)-2-(ethylamino)propyl]propanamide;hydrochloride
CID 120655290
N-benzyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide
CID 42909960
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-pyrrolidin-3-ylpropanamide;hydrochloride
CID 119450802
(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-propylpropanamide
CID 8800783
(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanoate
CID 7127753
(2S)-1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoyl]pyrrolidine-2-carboxylic acid
CID 119365853
(2R)-N-[4-(difluoromethoxy)phenyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide
CID 25477627

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(3-methylpiperidin-4-yl)propanamide?
The IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(3-methylpiperidin-4-yl)propanamide (CID 120555315) is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(3-methylpiperidin-4-yl)propanamide.
What is the SMILES notation for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(3-methylpiperidin-4-yl)propanamide?
The canonical SMILES for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(3-methylpiperidin-4-yl)propanamide is CC(NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)NC1CCNCC1C.
What is the InChIKey of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(3-methylpiperidin-4-yl)propanamide?
The InChIKey is NMCGCHSZJPHSQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O5S/c1-12-11-19-7-6-15(12)20-18(22)13(2)21-27(23,24)14-4-5-16-17(10-14)26-9-3-8-25-16/h4-5,10,12-13,15,19,21H,3,6-9,11H2,1-2H3,(H,20,22).
What are the key properties of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(3-methylpiperidin-4-yl)propanamide?
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(3-methylpiperidin-4-yl)propanamide has a molecular weight of 397.50 g/mol, XLogP of 0.63, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(3-methylpiperidin-4-yl)propanamide is sourced from PubChem (CID 120555315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).