1-(1,4-diazepan-1-yl)-2-(3-phenylpropylsulfonyl)ethanone;hydrochloride

C16H25ClN2O3S — CID 119416707

IUPAC1-(1,4-diazepan-1-yl)-2-(3-phenylpropylsulfonyl)ethanone;hydrochloride
SMILESCl.O=C(CS(=O)(=O)CCCc1ccccc1)N1CCCNCC1
InChIInChI=1S/C16H24N2O3S.ClH/c19-16(18-11-5-9-17-10-12-18)14-22(20,21)13-4-8-15-6-2-1-3-7-15;/h1-3,6-7,17H,4-5,8-14H2;1H
InChIKeyQSGRYRWPULTBBG-UHFFFAOYSA-N
MW360.91 g/mol
LogP1.28
Rot. Bonds6

About 1-(1,4-diazepan-1-yl)-2-(3-phenylpropylsulfonyl)ethanone;hydrochloride

1-(1,4-diazepan-1-yl)-2-(3-phenylpropylsulfonyl)ethanone;hydrochloride (PubChem CID 119416707) has the molecular formula C16H25ClN2O3S and a molecular weight of 360.91 g/mol. Its IUPAC name is 1-(1,4-diazepan-1-yl)-2-(3-phenylpropylsulfonyl)ethanone;hydrochloride.

Molecular Properties

Compound Name1-(1,4-diazepan-1-yl)-2-(3-phenylpropylsulfonyl)ethanone;hydrochloride
PubChem CID119416707
Molecular FormulaC16H25ClN2O3S
Molecular Weight360.91 g/mol
Exact Mass360.13
IUPAC Name1-(1,4-diazepan-1-yl)-2-(3-phenylpropylsulfonyl)ethanone;hydrochloride
SMILESCl.O=C(CS(=O)(=O)CCCc1ccccc1)N1CCCNCC1
InChIInChI=1S/C16H24N2O3S.ClH/c19-16(18-11-5-9-17-10-12-18)14-22(20,21)13-4-8-15-6-2-1-3-7-15;/h1-3,6-7,17H,4-5,8-14H2;1H
InChIKeyQSGRYRWPULTBBG-UHFFFAOYSA-N
XLogP1.28
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.91
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(2-phenylethyl)piperazin-1-yl]-2-(3-phenylpropylsulfonyl)ethanone
CID 55687164
1-(2-methylpiperazin-1-yl)-2-(3-phenylpropylsulfonyl)ethanone;hydrochloride
CID 119472033
1-(4-benzylpiperidin-1-yl)-2-(3-phenylpropylsulfonyl)ethanone
CID 55466903
4-(2-oxo-2-piperazin-1-ylethyl)sulfonylbutanoic acid
CID 82182894
1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-(3-phenylpropylsulfonyl)ethanone
CID 55917665
1-(1,4-diazepan-1-yl)-2,2-dimethyl-5-phenylpentan-1-one
CID 119414461
1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]-2-(3-phenylpropylsulfonyl)ethanone
CID 55689796
5-phenylpentyl 1,4-diazepane-1-carboxylate
CID 91803261
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3-phenylpropylsulfonyl)ethanone
CID 119485534
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3-phenylpropylsulfonyl)ethanone;hydrochloride
CID 120806566
1-[3-(morpholine-4-carbonyl)piperidin-1-yl]-2-(3-phenylpropylsulfonyl)ethanone
CID 55687640
1-(1,4-diazepan-1-yl)-4-(4-fluorophenyl)butan-1-one
CID 82091540

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-diazepan-1-yl)-2-(3-phenylpropylsulfonyl)ethanone;hydrochloride?
The IUPAC name of 1-(1,4-diazepan-1-yl)-2-(3-phenylpropylsulfonyl)ethanone;hydrochloride (CID 119416707) is 1-(1,4-diazepan-1-yl)-2-(3-phenylpropylsulfonyl)ethanone;hydrochloride.
What is the SMILES notation for 1-(1,4-diazepan-1-yl)-2-(3-phenylpropylsulfonyl)ethanone;hydrochloride?
The canonical SMILES for 1-(1,4-diazepan-1-yl)-2-(3-phenylpropylsulfonyl)ethanone;hydrochloride is Cl.O=C(CS(=O)(=O)CCCc1ccccc1)N1CCCNCC1.
What is the InChIKey of 1-(1,4-diazepan-1-yl)-2-(3-phenylpropylsulfonyl)ethanone;hydrochloride?
The InChIKey is QSGRYRWPULTBBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3S.ClH/c19-16(18-11-5-9-17-10-12-18)14-22(20,21)13-4-8-15-6-2-1-3-7-15;/h1-3,6-7,17H,4-5,8-14H2;1H.
What are the key properties of 1-(1,4-diazepan-1-yl)-2-(3-phenylpropylsulfonyl)ethanone;hydrochloride?
1-(1,4-diazepan-1-yl)-2-(3-phenylpropylsulfonyl)ethanone;hydrochloride has a molecular weight of 360.91 g/mol, XLogP of 1.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-diazepan-1-yl)-2-(3-phenylpropylsulfonyl)ethanone;hydrochloride is sourced from PubChem (CID 119416707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).