3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-1-(3-methylpiperazin-1-yl)propan-1-one

C17H24N2O5S — CID 122147828

IUPAC3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-1-(3-methylpiperazin-1-yl)propan-1-one
SMILESCC1CN(C(=O)CCS(=O)(=O)c2ccc3c(c2)OCCCO3)CCN1
InChIInChI=1S/C17H24N2O5S/c1-13-12-19(7-6-18-13)17(20)5-10-25(21,22)14-3-4-15-16(11-14)24-9-2-8-23-15/h3-4,11,13,18H,2,5-10,12H2,1H3
InChIKeySCWJTUMHJZWCEQ-UHFFFAOYSA-N
MW368.46 g/mol
LogP0.83
Rot. Bonds4

About 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-1-(3-methylpiperazin-1-yl)propan-1-one

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-1-(3-methylpiperazin-1-yl)propan-1-one (PubChem CID 122147828) has the molecular formula C17H24N2O5S and a molecular weight of 368.46 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-1-(3-methylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-1-(3-methylpiperazin-1-yl)propan-1-one
PubChem CID122147828
Molecular FormulaC17H24N2O5S
Molecular Weight368.46 g/mol
Exact Mass368.14
IUPAC Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-1-(3-methylpiperazin-1-yl)propan-1-one
SMILESCC1CN(C(=O)CCS(=O)(=O)c2ccc3c(c2)OCCCO3)CCN1
InChIInChI=1S/C17H24N2O5S/c1-13-12-19(7-6-18-13)17(20)5-10-25(21,22)14-3-4-15-16(11-14)24-9-2-8-23-15/h3-4,11,13,18H,2,5-10,12H2,1H3
InChIKeySCWJTUMHJZWCEQ-UHFFFAOYSA-N
XLogP0.83
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-1-(3-methylpiperazin-1-yl)propan-1-one 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
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)propan-1-one
CID 119638301
1-[3-(1-aminoethyl)piperidin-1-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propan-1-one
CID 119593274
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(3-methylpiperazin-1-yl)methanone
CID 119579450
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)propan-1-one;hydrochloride
CID 120808112
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 119651250
N-[3-(3,5-dimethylpiperidin-1-yl)-3-oxopropyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 55347689
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoic acid
CID 6496750
3-(2,3-dihydro-1H-inden-5-ylsulfonyl)-1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]propan-1-one
CID 124589701
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1-[4-(2-phenylethyl)piperazin-1-yl]propan-1-one
CID 43035969
ethyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoate
CID 43132437
3-[4-(azepan-1-ylsulfonyl)phenyl]-1-(3-methylpiperazin-1-yl)propan-1-one
CID 119576915

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-1-(3-methylpiperazin-1-yl)propan-1-one?
The IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-1-(3-methylpiperazin-1-yl)propan-1-one (CID 122147828) is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-1-(3-methylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-1-(3-methylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-1-(3-methylpiperazin-1-yl)propan-1-one is CC1CN(C(=O)CCS(=O)(=O)c2ccc3c(c2)OCCCO3)CCN1.
What is the InChIKey of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-1-(3-methylpiperazin-1-yl)propan-1-one?
The InChIKey is SCWJTUMHJZWCEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O5S/c1-13-12-19(7-6-18-13)17(20)5-10-25(21,22)14-3-4-15-16(11-14)24-9-2-8-23-15/h3-4,11,13,18H,2,5-10,12H2,1H3.
What are the key properties of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-1-(3-methylpiperazin-1-yl)propan-1-one?
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-1-(3-methylpiperazin-1-yl)propan-1-one has a molecular weight of 368.46 g/mol, XLogP of 0.83, 4 rotatable bonds, 1 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-ylsulfonyl)-1-(3-methylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 122147828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).