3-(3,4-dimethoxyphenyl)sulfonyl-1-(4-ethylpiperazin-1-yl)propan-1-one

C17H26N2O5S — CID 110408454

IUPAC3-(3,4-dimethoxyphenyl)sulfonyl-1-(4-ethylpiperazin-1-yl)propan-1-one
SMILESCCN1CCN(C(=O)CCS(=O)(=O)c2ccc(OC)c(OC)c2)CC1
InChIInChI=1S/C17H26N2O5S/c1-4-18-8-10-19(11-9-18)17(20)7-12-25(21,22)14-5-6-15(23-2)16(13-14)24-3/h5-6,13H,4,7-12H2,1-3H3
InChIKeyQVXYZOJDWLQHGI-UHFFFAOYSA-N
MW370.47 g/mol
LogP1.03
Rot. Bonds7

About 3-(3,4-dimethoxyphenyl)sulfonyl-1-(4-ethylpiperazin-1-yl)propan-1-one

3-(3,4-dimethoxyphenyl)sulfonyl-1-(4-ethylpiperazin-1-yl)propan-1-one (PubChem CID 110408454) has the molecular formula C17H26N2O5S and a molecular weight of 370.47 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)sulfonyl-1-(4-ethylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)sulfonyl-1-(4-ethylpiperazin-1-yl)propan-1-one
PubChem CID110408454
Molecular FormulaC17H26N2O5S
Molecular Weight370.47 g/mol
Exact Mass370.16
IUPAC Name3-(3,4-dimethoxyphenyl)sulfonyl-1-(4-ethylpiperazin-1-yl)propan-1-one
SMILESCCN1CCN(C(=O)CCS(=O)(=O)c2ccc(OC)c(OC)c2)CC1
InChIInChI=1S/C17H26N2O5S/c1-4-18-8-10-19(11-9-18)17(20)7-12-25(21,22)14-5-6-15(23-2)16(13-14)24-3/h5-6,13H,4,7-12H2,1-3H3
InChIKeyQVXYZOJDWLQHGI-UHFFFAOYSA-N
XLogP1.03
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-3,4-dimethoxybenzenesulfonamide
CID 112991752
3-(benzenesulfonyl)-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 17310128
1-[3-(3,4-dimethoxyphenyl)sulfonylpropanoyl]pyrrolidine-3-carboxylic acid
CID 119355283
3-(3,4-dimethoxyphenyl)sulfonyl-N-(2-oxo-2-piperidin-1-ylethyl)propanamide
CID 110633484
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(3,4-dimethoxyphenyl)sulfonylpropan-1-one;hydrochloride
CID 119637167
3-(3,4-dimethoxyphenyl)sulfonyl-1-(2-ethylpiperidin-1-yl)propan-1-one
CID 110416123
3-(3,4-dimethoxyphenyl)sulfonyl-1-[3-(methylamino)piperidin-1-yl]propan-1-one;hydrochloride
CID 119490636
N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-4-methoxy-3-methylbenzenesulfonamide
CID 110287214
3-chloro-N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-4-methoxybenzenesulfonamide
CID 110287226
3-(3,4-dimethoxyphenyl)sulfonyl-N,N-diethylpropanamide
CID 110414798
3-(3,4-dimethoxyphenyl)sulfonyl-1-(3,5-dimethylmorpholin-4-yl)propan-1-one
CID 110631191
1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-(3,4-dimethoxyphenyl)sulfonylpropan-1-one
CID 125119780

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)sulfonyl-1-(4-ethylpiperazin-1-yl)propan-1-one?
The IUPAC name of 3-(3,4-dimethoxyphenyl)sulfonyl-1-(4-ethylpiperazin-1-yl)propan-1-one (CID 110408454) is 3-(3,4-dimethoxyphenyl)sulfonyl-1-(4-ethylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)sulfonyl-1-(4-ethylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)sulfonyl-1-(4-ethylpiperazin-1-yl)propan-1-one is CCN1CCN(C(=O)CCS(=O)(=O)c2ccc(OC)c(OC)c2)CC1.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)sulfonyl-1-(4-ethylpiperazin-1-yl)propan-1-one?
The InChIKey is QVXYZOJDWLQHGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O5S/c1-4-18-8-10-19(11-9-18)17(20)7-12-25(21,22)14-5-6-15(23-2)16(13-14)24-3/h5-6,13H,4,7-12H2,1-3H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)sulfonyl-1-(4-ethylpiperazin-1-yl)propan-1-one?
3-(3,4-dimethoxyphenyl)sulfonyl-1-(4-ethylpiperazin-1-yl)propan-1-one has a molecular weight of 370.47 g/mol, XLogP of 1.03, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)sulfonyl-1-(4-ethylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 110408454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).