3-(3,4-dimethoxyphenyl)sulfonyl-1-[3-(methylamino)piperidin-1-yl]propan-1-one;hydrochloride

C17H27ClN2O5S — CID 119490636

IUPAC3-(3,4-dimethoxyphenyl)sulfonyl-1-[3-(methylamino)piperidin-1-yl]propan-1-one;hydrochloride
SMILESCNC1CCCN(C(=O)CCS(=O)(=O)c2ccc(OC)c(OC)c2)C1.Cl
InChIInChI=1S/C17H26N2O5S.ClH/c1-18-13-5-4-9-19(12-13)17(20)8-10-25(21,22)14-6-7-15(23-2)16(11-14)24-3;/h6-7,11,13,18H,4-5,8-10,12H2,1-3H3;1H
InChIKeyKBNDRWAMEFBRJU-UHFFFAOYSA-N
MW406.93 g/mol
LogP1.50
Rot. Bonds7

About 3-(3,4-dimethoxyphenyl)sulfonyl-1-[3-(methylamino)piperidin-1-yl]propan-1-one;hydrochloride

3-(3,4-dimethoxyphenyl)sulfonyl-1-[3-(methylamino)piperidin-1-yl]propan-1-one;hydrochloride (PubChem CID 119490636) has the molecular formula C17H27ClN2O5S and a molecular weight of 406.93 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)sulfonyl-1-[3-(methylamino)piperidin-1-yl]propan-1-one;hydrochloride.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)sulfonyl-1-[3-(methylamino)piperidin-1-yl]propan-1-one;hydrochloride
PubChem CID119490636
Molecular FormulaC17H27ClN2O5S
Molecular Weight406.93 g/mol
Exact Mass406.13
IUPAC Name3-(3,4-dimethoxyphenyl)sulfonyl-1-[3-(methylamino)piperidin-1-yl]propan-1-one;hydrochloride
SMILESCNC1CCCN(C(=O)CCS(=O)(=O)c2ccc(OC)c(OC)c2)C1.Cl
InChIInChI=1S/C17H26N2O5S.ClH/c1-18-13-5-4-9-19(12-13)17(20)8-10-25(21,22)14-6-7-15(23-2)16(11-14)24-3;/h6-7,11,13,18H,4-5,8-10,12H2,1-3H3;1H
InChIKeyKBNDRWAMEFBRJU-UHFFFAOYSA-N
XLogP1.50
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.93
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-(3,4-dimethoxyphenyl)sulfonylpropanoyl]pyrrolidine-3-carboxylic acid
CID 119355283
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(3,4-dimethoxyphenyl)sulfonylpropan-1-one;hydrochloride
CID 119637167
1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-(3,4-dimethoxyphenyl)sulfonylpropan-1-one
CID 125119780
3-(3,4-dimethoxyphenyl)sulfonyl-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 110408454
3-(2-methoxyphenoxy)-1-[(3S)-3-(methylamino)piperidin-1-yl]propan-1-one
CID 124574968
3-(3,4-dimethoxyphenyl)sulfonyl-N-(2-oxo-2-piperidin-1-ylethyl)propanamide
CID 110633484
3-(3,4-dimethoxyphenyl)sulfonyl-1-(2-ethylpiperidin-1-yl)propan-1-one
CID 110416123
2-(2-methoxy-4-methylphenoxy)-1-[(3R)-3-(methylamino)piperidin-1-yl]ethanone
CID 124575488
3-(2-methoxyphenyl)-1-[3-(methylamino)piperidin-1-yl]propan-1-one;hydrochloride
CID 119488395
N-[3-[3-(1-aminoethyl)piperidin-1-yl]-3-oxopropyl]-3,4-dimethoxybenzenesulfonamide;hydrochloride
CID 119595950
1-[(2S)-2-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(3,4-dimethoxyphenyl)sulfonylpropan-1-one
CID 125120163
4-(4-methoxyphenoxy)-1-[3-(methylamino)piperidin-1-yl]butan-1-one;hydrochloride
CID 119487644

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)sulfonyl-1-[3-(methylamino)piperidin-1-yl]propan-1-one;hydrochloride?
The IUPAC name of 3-(3,4-dimethoxyphenyl)sulfonyl-1-[3-(methylamino)piperidin-1-yl]propan-1-one;hydrochloride (CID 119490636) is 3-(3,4-dimethoxyphenyl)sulfonyl-1-[3-(methylamino)piperidin-1-yl]propan-1-one;hydrochloride.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)sulfonyl-1-[3-(methylamino)piperidin-1-yl]propan-1-one;hydrochloride?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)sulfonyl-1-[3-(methylamino)piperidin-1-yl]propan-1-one;hydrochloride is CNC1CCCN(C(=O)CCS(=O)(=O)c2ccc(OC)c(OC)c2)C1.Cl.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)sulfonyl-1-[3-(methylamino)piperidin-1-yl]propan-1-one;hydrochloride?
The InChIKey is KBNDRWAMEFBRJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O5S.ClH/c1-18-13-5-4-9-19(12-13)17(20)8-10-25(21,22)14-6-7-15(23-2)16(11-14)24-3;/h6-7,11,13,18H,4-5,8-10,12H2,1-3H3;1H.
What are the key properties of 3-(3,4-dimethoxyphenyl)sulfonyl-1-[3-(methylamino)piperidin-1-yl]propan-1-one;hydrochloride?
3-(3,4-dimethoxyphenyl)sulfonyl-1-[3-(methylamino)piperidin-1-yl]propan-1-one;hydrochloride has a molecular weight of 406.93 g/mol, XLogP of 1.50, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)sulfonyl-1-[3-(methylamino)piperidin-1-yl]propan-1-one;hydrochloride is sourced from PubChem (CID 119490636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).