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

C17H25N3O5S — CID 119577531

IUPACN-[3-(3-methylpiperazin-1-yl)-3-oxopropyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
SMILESCC1CN(C(=O)CCNS(=O)(=O)c2ccc3c(c2)OCCCO3)CCN1
InChIInChI=1S/C17H25N3O5S/c1-13-12-20(8-7-18-13)17(21)5-6-19-26(22,23)14-3-4-15-16(11-14)25-10-2-9-24-15/h3-4,11,13,18-19H,2,5-10,12H2,1H3
InChIKeyWYTZQUZLSCYBBB-UHFFFAOYSA-N
MW383.47 g/mol
LogP0.34
Rot. Bonds5

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

N-[3-(3-methylpiperazin-1-yl)-3-oxopropyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (PubChem CID 119577531) has the molecular formula C17H25N3O5S and a molecular weight of 383.47 g/mol. Its IUPAC name is N-[3-(3-methylpiperazin-1-yl)-3-oxopropyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.

Molecular Properties

Compound NameN-[3-(3-methylpiperazin-1-yl)-3-oxopropyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
PubChem CID119577531
Molecular FormulaC17H25N3O5S
Molecular Weight383.47 g/mol
Exact Mass383.15
IUPAC NameN-[3-(3-methylpiperazin-1-yl)-3-oxopropyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
SMILESCC1CN(C(=O)CCNS(=O)(=O)c2ccc3c(c2)OCCCO3)CCN1
InChIInChI=1S/C17H25N3O5S/c1-13-12-20(8-7-18-13)17(21)5-6-19-26(22,23)14-3-4-15-16(11-14)25-10-2-9-24-15/h3-4,11,13,18-19H,2,5-10,12H2,1H3
InChIKeyWYTZQUZLSCYBBB-UHFFFAOYSA-N
XLogP0.34
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

N-[3-(3,5-dimethylpiperidin-1-yl)-3-oxopropyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 55347689
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-1-(3-methylpiperazin-1-yl)propan-1-one
CID 122147828
N-[3-[(3R)-3-aminopyrrolidin-1-yl]-3-oxopropyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 119410406
4-fluoro-N-[3-(3-methylpiperazin-1-yl)-3-oxopropyl]benzenesulfonamide;hydrochloride
CID 119576233
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
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-methyl-N-piperidin-4-ylpropanamide
CID 119442101
N-[6-(2,6-dimethylmorpholin-4-yl)-6-oxohexyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 43002690
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-pyrrolidin-3-ylpropanamide;hydrochloride
CID 119450802
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(3-methylpiperazin-1-yl)methanone
CID 119579450
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

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-methylpiperazin-1-yl)-3-oxopropyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The IUPAC name of N-[3-(3-methylpiperazin-1-yl)-3-oxopropyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (CID 119577531) is N-[3-(3-methylpiperazin-1-yl)-3-oxopropyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.
What is the SMILES notation for N-[3-(3-methylpiperazin-1-yl)-3-oxopropyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The canonical SMILES for N-[3-(3-methylpiperazin-1-yl)-3-oxopropyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide is CC1CN(C(=O)CCNS(=O)(=O)c2ccc3c(c2)OCCCO3)CCN1.
What is the InChIKey of N-[3-(3-methylpiperazin-1-yl)-3-oxopropyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The InChIKey is WYTZQUZLSCYBBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O5S/c1-13-12-20(8-7-18-13)17(21)5-6-19-26(22,23)14-3-4-15-16(11-14)25-10-2-9-24-15/h3-4,11,13,18-19H,2,5-10,12H2,1H3.
What are the key properties of N-[3-(3-methylpiperazin-1-yl)-3-oxopropyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
N-[3-(3-methylpiperazin-1-yl)-3-oxopropyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide has a molecular weight of 383.47 g/mol, XLogP of 0.34, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-methylpiperazin-1-yl)-3-oxopropyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide is sourced from PubChem (CID 119577531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).