1-[3-(1-aminoethyl)piperidin-1-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propan-1-one

C18H26N2O5S — CID 119593274

IUPAC1-[3-(1-aminoethyl)piperidin-1-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propan-1-one
SMILESCC(N)C1CCCN(C(=O)CCS(=O)(=O)c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C18H26N2O5S/c1-13(19)14-3-2-7-20(12-14)18(21)6-10-26(22,23)15-4-5-16-17(11-15)25-9-8-24-16/h4-5,11,13-14H,2-3,6-10,12,19H2,1H3
InChIKeyGFERKVHHCVQZJY-UHFFFAOYSA-N
MW382.48 g/mol
LogP1.21
Rot. Bonds5

About 1-[3-(1-aminoethyl)piperidin-1-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propan-1-one

1-[3-(1-aminoethyl)piperidin-1-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propan-1-one (PubChem CID 119593274) has the molecular formula C18H26N2O5S and a molecular weight of 382.48 g/mol. Its IUPAC name is 1-[3-(1-aminoethyl)piperidin-1-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propan-1-one.

Molecular Properties

Compound Name1-[3-(1-aminoethyl)piperidin-1-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propan-1-one
PubChem CID119593274
Molecular FormulaC18H26N2O5S
Molecular Weight382.48 g/mol
Exact Mass382.16
IUPAC Name1-[3-(1-aminoethyl)piperidin-1-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propan-1-one
SMILESCC(N)C1CCCN(C(=O)CCS(=O)(=O)c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C18H26N2O5S/c1-13(19)14-3-2-7-20(12-14)18(21)6-10-26(22,23)15-4-5-16-17(11-15)25-9-8-24-16/h4-5,11,13-14H,2-3,6-10,12,19H2,1H3
InChIKeyGFERKVHHCVQZJY-UHFFFAOYSA-N
XLogP1.21
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-(4-chlorophenyl)sulfonylethanone
CID 125119704
N-(3-amino-4-methylpentyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methylpropanamide;hydrochloride
CID 119657872
[3-(1-aminoethyl)piperidin-1-yl]-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazol-4-yl]methanone
CID 119596326
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 119651250
ethyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoate
CID 43132437
N-methyl-N-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 51884778
N-[3-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-3-oxopropyl]-4-propan-2-ylbenzenesulfonamide
CID 99815559
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)propan-1-one;hydrochloride
CID 120808112
1-[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 99849723
1-[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 99849724

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-aminoethyl)piperidin-1-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propan-1-one?
The IUPAC name of 1-[3-(1-aminoethyl)piperidin-1-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propan-1-one (CID 119593274) is 1-[3-(1-aminoethyl)piperidin-1-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propan-1-one.
What is the SMILES notation for 1-[3-(1-aminoethyl)piperidin-1-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propan-1-one?
The canonical SMILES for 1-[3-(1-aminoethyl)piperidin-1-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propan-1-one is CC(N)C1CCCN(C(=O)CCS(=O)(=O)c2ccc3c(c2)OCCO3)C1.
What is the InChIKey of 1-[3-(1-aminoethyl)piperidin-1-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propan-1-one?
The InChIKey is GFERKVHHCVQZJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O5S/c1-13(19)14-3-2-7-20(12-14)18(21)6-10-26(22,23)15-4-5-16-17(11-15)25-9-8-24-16/h4-5,11,13-14H,2-3,6-10,12,19H2,1H3.
What are the key properties of 1-[3-(1-aminoethyl)piperidin-1-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propan-1-one?
1-[3-(1-aminoethyl)piperidin-1-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propan-1-one has a molecular weight of 382.48 g/mol, XLogP of 1.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-aminoethyl)piperidin-1-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propan-1-one is sourced from PubChem (CID 119593274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).