2-[[1-(2,6-dichlorophenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-[3-(dimethylamino)propyl]piperazin-1-yl]ethanone

C22H34Cl2N4O4S — CID 67454837

IUPAC2-[[1-(2,6-dichlorophenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-[3-(dimethylamino)propyl]piperazin-1-yl]ethanone
SMILESCN(C)CCCN1CCN(C(=O)COCC2CCCN2S(=O)(=O)c2c(Cl)cccc2Cl)CC1
InChIInChI=1S/C22H34Cl2N4O4S/c1-25(2)9-5-10-26-12-14-27(15-13-26)21(29)17-32-16-18-6-4-11-28(18)33(30,31)22-19(23)7-3-8-20(22)24/h3,7-8,18H,4-6,9-17H2,1-2H3
InChIKeyRLCQKMHDOMCUMR-UHFFFAOYSA-N
MW521.51 g/mol
LogP2.26
Rot. Bonds10

About 2-[[1-(2,6-dichlorophenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-[3-(dimethylamino)propyl]piperazin-1-yl]ethanone

2-[[1-(2,6-dichlorophenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-[3-(dimethylamino)propyl]piperazin-1-yl]ethanone (PubChem CID 67454837) has the molecular formula C22H34Cl2N4O4S and a molecular weight of 521.51 g/mol. Its IUPAC name is 2-[[1-(2,6-dichlorophenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-[3-(dimethylamino)propyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[[1-(2,6-dichlorophenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-[3-(dimethylamino)propyl]piperazin-1-yl]ethanone
PubChem CID67454837
Molecular FormulaC22H34Cl2N4O4S
Molecular Weight521.51 g/mol
Exact Mass520.17
IUPAC Name2-[[1-(2,6-dichlorophenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-[3-(dimethylamino)propyl]piperazin-1-yl]ethanone
SMILESCN(C)CCCN1CCN(C(=O)COCC2CCCN2S(=O)(=O)c2c(Cl)cccc2Cl)CC1
InChIInChI=1S/C22H34Cl2N4O4S/c1-25(2)9-5-10-26-12-14-27(15-13-26)21(29)17-32-16-18-6-4-11-28(18)33(30,31)22-19(23)7-3-8-20(22)24/h3,7-8,18H,4-6,9-17H2,1-2H3
InChIKeyRLCQKMHDOMCUMR-UHFFFAOYSA-N
XLogP2.26
TPSA73.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.51
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[1-(2,6-dichlorophenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-1-yl]ethanone
CID 67454411
2-[[1-(2,6-dichlorophenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethanone
CID 67454318
2-[[1-(2,6-dichlorophenyl)sulfonylpyrrolidin-2-yl]methoxy]acetic acid
CID 59746470
2-[[1-(3,4-dichlorophenyl)sulfonylpiperidin-2-yl]methoxy]-1-[4-(2-methoxyethyl)piperazin-1-yl]ethanone
CID 24944730
2-[[1-(2,3-dichlorophenyl)sulfonylpiperidin-2-yl]methoxy]-1-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]ethanone
CID 25114297
1-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-2-[[4-(4-methoxy-2,6-dimethylphenyl)sulfonylthiomorpholin-3-yl]methoxy]ethanone
CID 143534351
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[[1-(2,4,6-trichlorophenyl)sulfonylpyrrolidin-2-yl]methoxy]ethanone
CID 67455485
2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-(2-phenylethyl)piperazin-1-yl]ethanone
CID 68782081
2-[[(3S)-4-(2,4-dichloro-6-methylphenyl)sulfonylmorpholin-3-yl]methoxy]-1-[4-(3-pyrrolidin-1-ylpropyl)piperazin-1-yl]ethanone
CID 90733422
1-[4-(cyclohexylmethyl)piperazin-1-yl]-2-[[1-(3,4-dichlorophenyl)sulfonylpiperidin-2-yl]methoxy]ethanone
CID 67453377
2-[[(2S)-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-(3-pyrrolidin-1-ylpropyl)piperazin-4-ium-1-yl]ethanone
CID 143534448
2-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methoxy]-1-(4-hydroxy-4-phenylpiperidin-1-yl)ethanone
CID 68804697

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2,6-dichlorophenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-[3-(dimethylamino)propyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-[[1-(2,6-dichlorophenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-[3-(dimethylamino)propyl]piperazin-1-yl]ethanone (CID 67454837) is 2-[[1-(2,6-dichlorophenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-[3-(dimethylamino)propyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[[1-(2,6-dichlorophenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-[3-(dimethylamino)propyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-[[1-(2,6-dichlorophenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-[3-(dimethylamino)propyl]piperazin-1-yl]ethanone is CN(C)CCCN1CCN(C(=O)COCC2CCCN2S(=O)(=O)c2c(Cl)cccc2Cl)CC1.
What is the InChIKey of 2-[[1-(2,6-dichlorophenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-[3-(dimethylamino)propyl]piperazin-1-yl]ethanone?
The InChIKey is RLCQKMHDOMCUMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34Cl2N4O4S/c1-25(2)9-5-10-26-12-14-27(15-13-26)21(29)17-32-16-18-6-4-11-28(18)33(30,31)22-19(23)7-3-8-20(22)24/h3,7-8,18H,4-6,9-17H2,1-2H3.
What are the key properties of 2-[[1-(2,6-dichlorophenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-[3-(dimethylamino)propyl]piperazin-1-yl]ethanone?
2-[[1-(2,6-dichlorophenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-[3-(dimethylamino)propyl]piperazin-1-yl]ethanone has a molecular weight of 521.51 g/mol, XLogP of 2.26, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2,6-dichlorophenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-[3-(dimethylamino)propyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 67454837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).