N-[3-(3,5-dimethylpiperidin-1-yl)-3-oxopropyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

C19H28N2O5S — CID 55347689

IUPACN-[3-(3,5-dimethylpiperidin-1-yl)-3-oxopropyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
SMILESCC1CC(C)CN(C(=O)CCNS(=O)(=O)c2ccc3c(c2)OCCCO3)C1
InChIInChI=1S/C19H28N2O5S/c1-14-10-15(2)13-21(12-14)19(22)6-7-20-27(23,24)16-4-5-17-18(11-16)26-9-3-8-25-17/h4-5,11,14-15,20H,3,6-10,12-13H2,1-2H3
InChIKeyXBLWZYVOROKCPP-UHFFFAOYSA-N
MW396.51 g/mol
LogP2.02
Rot. Bonds5

About N-[3-(3,5-dimethylpiperidin-1-yl)-3-oxopropyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

N-[3-(3,5-dimethylpiperidin-1-yl)-3-oxopropyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (PubChem CID 55347689) has the molecular formula C19H28N2O5S and a molecular weight of 396.51 g/mol. Its IUPAC name is N-[3-(3,5-dimethylpiperidin-1-yl)-3-oxopropyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.

Molecular Properties

Compound NameN-[3-(3,5-dimethylpiperidin-1-yl)-3-oxopropyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
PubChem CID55347689
Molecular FormulaC19H28N2O5S
Molecular Weight396.51 g/mol
Exact Mass396.17
IUPAC NameN-[3-(3,5-dimethylpiperidin-1-yl)-3-oxopropyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
SMILESCC1CC(C)CN(C(=O)CCNS(=O)(=O)c2ccc3c(c2)OCCCO3)C1
InChIInChI=1S/C19H28N2O5S/c1-14-10-15(2)13-21(12-14)19(22)6-7-20-27(23,24)16-4-5-17-18(11-16)26-9-3-8-25-17/h4-5,11,14-15,20H,3,6-10,12-13H2,1-2H3
InChIKeyXBLWZYVOROKCPP-UHFFFAOYSA-N
XLogP2.02
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[3-(3,5-dimethylpiperidin-1-yl)-3-oxopropyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide with MolForge

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Related Compounds

N-[3-(3-methylpiperazin-1-yl)-3-oxopropyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 119577531
N-[3-[(3R)-3-aminopyrrolidin-1-yl]-3-oxopropyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 119410406
N-[3-oxo-3-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 91642903
N-[3-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-3-oxopropyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 55844863
N-[6-(2,6-dimethylmorpholin-4-yl)-6-oxohexyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 43002690
N-cyclopropyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide
CID 9165528
N-[3-[4-(3-nitrophenyl)piperazin-1-yl]-3-oxopropyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 55848575
N-cycloheptyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-methylpropanamide
CID 55599177
N-[6-(4-methylpiperazin-1-yl)-6-oxohexyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 55346133
N-[(2S)-1-aminopropan-2-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide
CID 120507918
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-ylsulfonylamino)-N-methyl-N-piperidin-4-ylpropanamide
CID 119442101

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,5-dimethylpiperidin-1-yl)-3-oxopropyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The IUPAC name of N-[3-(3,5-dimethylpiperidin-1-yl)-3-oxopropyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (CID 55347689) is N-[3-(3,5-dimethylpiperidin-1-yl)-3-oxopropyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.
What is the SMILES notation for N-[3-(3,5-dimethylpiperidin-1-yl)-3-oxopropyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The canonical SMILES for N-[3-(3,5-dimethylpiperidin-1-yl)-3-oxopropyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide is CC1CC(C)CN(C(=O)CCNS(=O)(=O)c2ccc3c(c2)OCCCO3)C1.
What is the InChIKey of N-[3-(3,5-dimethylpiperidin-1-yl)-3-oxopropyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The InChIKey is XBLWZYVOROKCPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O5S/c1-14-10-15(2)13-21(12-14)19(22)6-7-20-27(23,24)16-4-5-17-18(11-16)26-9-3-8-25-17/h4-5,11,14-15,20H,3,6-10,12-13H2,1-2H3.
What are the key properties of N-[3-(3,5-dimethylpiperidin-1-yl)-3-oxopropyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
N-[3-(3,5-dimethylpiperidin-1-yl)-3-oxopropyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide has a molecular weight of 396.51 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,5-dimethylpiperidin-1-yl)-3-oxopropyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide is sourced from PubChem (CID 55347689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).