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

C23H29N3O5S — CID 55378305

IUPACN-(1-benzylpyrrolidin-3-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide
SMILESO=C(CCNS(=O)(=O)c1ccc2c(c1)OCCCO2)NC1CCN(Cc2ccccc2)C1
InChIInChI=1S/C23H29N3O5S/c27-23(25-19-10-12-26(17-19)16-18-5-2-1-3-6-18)9-11-24-32(28,29)20-7-8-21-22(15-20)31-14-4-13-30-21/h1-3,5-8,15,19,24H,4,9-14,16-17H2,(H,25,27)
InChIKeyHLLKPFBIUJSCRF-UHFFFAOYSA-N
MW459.57 g/mol
LogP1.91
Rot. Bonds8

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

N-(1-benzylpyrrolidin-3-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide (PubChem CID 55378305) has the molecular formula C23H29N3O5S and a molecular weight of 459.57 g/mol. Its IUPAC name is N-(1-benzylpyrrolidin-3-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide.

Molecular Properties

Compound NameN-(1-benzylpyrrolidin-3-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide
PubChem CID55378305
Molecular FormulaC23H29N3O5S
Molecular Weight459.57 g/mol
Exact Mass459.18
IUPAC NameN-(1-benzylpyrrolidin-3-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide
SMILESO=C(CCNS(=O)(=O)c1ccc2c(c1)OCCCO2)NC1CCN(Cc2ccccc2)C1
InChIInChI=1S/C23H29N3O5S/c27-23(25-19-10-12-26(17-19)16-18-5-2-1-3-6-18)9-11-24-32(28,29)20-7-8-21-22(15-20)31-14-4-13-30-21/h1-3,5-8,15,19,24H,4,9-14,16-17H2,(H,25,27)
InChIKeyHLLKPFBIUJSCRF-UHFFFAOYSA-N
XLogP1.91
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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N-[3-[(3R)-3-aminopyrrolidin-1-yl]-3-oxopropyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
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Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpyrrolidin-3-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide?
The IUPAC name of N-(1-benzylpyrrolidin-3-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide (CID 55378305) is N-(1-benzylpyrrolidin-3-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide.
What is the SMILES notation for N-(1-benzylpyrrolidin-3-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide?
The canonical SMILES for N-(1-benzylpyrrolidin-3-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide is O=C(CCNS(=O)(=O)c1ccc2c(c1)OCCCO2)NC1CCN(Cc2ccccc2)C1.
What is the InChIKey of N-(1-benzylpyrrolidin-3-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide?
The InChIKey is HLLKPFBIUJSCRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O5S/c27-23(25-19-10-12-26(17-19)16-18-5-2-1-3-6-18)9-11-24-32(28,29)20-7-8-21-22(15-20)31-14-4-13-30-21/h1-3,5-8,15,19,24H,4,9-14,16-17H2,(H,25,27).
What are the key properties of N-(1-benzylpyrrolidin-3-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide?
N-(1-benzylpyrrolidin-3-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide has a molecular weight of 459.57 g/mol, XLogP of 1.91, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpyrrolidin-3-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide is sourced from PubChem (CID 55378305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).