3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one

C18H26N2O5S — CID 119651250

IUPAC3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
SMILESCNCC1CCCN1C(=O)CCS(=O)(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C18H26N2O5S/c1-19-13-14-4-2-8-20(14)18(21)7-11-26(22,23)15-5-6-16-17(12-15)25-10-3-9-24-16/h5-6,12,14,19H,2-4,7-11,13H2,1H3
InChIKeyVGWRASHTCJANDY-UHFFFAOYSA-N
MW382.48 g/mol
LogP1.22
Rot. Bonds6

About 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one (PubChem CID 119651250) has the molecular formula C18H26N2O5S and a molecular weight of 382.48 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
PubChem CID119651250
Molecular FormulaC18H26N2O5S
Molecular Weight382.48 g/mol
Exact Mass382.16
IUPAC Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
SMILESCNCC1CCCN1C(=O)CCS(=O)(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C18H26N2O5S/c1-19-13-14-4-2-8-20(14)18(21)7-11-26(22,23)15-5-6-16-17(12-15)25-10-3-9-24-16/h5-6,12,14,19H,2-4,7-11,13H2,1H3
InChIKeyVGWRASHTCJANDY-UHFFFAOYSA-N
XLogP1.22
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119651081
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-1-(3-methylpiperazin-1-yl)propan-1-one
CID 122147828
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
N,N-diethyl-4-[3-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-oxopropyl]benzenesulfonamide
CID 119649553
ethyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoate
CID 43132437
1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-(3,4-dimethoxyphenyl)sulfonylpropan-1-one
CID 125119780
N-[3-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-oxopropyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 119651405
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)propan-1-one;hydrochloride
CID 120808112
N-cyclopropyl-4-[3-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-oxopropyl]benzenesulfonamide
CID 119648734
N-(2-amino-2-ethylbutyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)propanamide;hydrochloride
CID 119642840
1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-N-methylmethanamine
CID 119978298

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one (CID 119651250) is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one is CNCC1CCCN1C(=O)CCS(=O)(=O)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is VGWRASHTCJANDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O5S/c1-19-13-14-4-2-8-20(14)18(21)7-11-26(22,23)15-5-6-16-17(12-15)25-10-3-9-24-16/h5-6,12,14,19H,2-4,7-11,13H2,1H3.
What are the key properties of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one?
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 382.48 g/mol, XLogP of 1.22, 6 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-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 119651250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).