2-[[1-(2,6-dichlorophenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethanone

C23H34Cl2N4O4S — CID 67454318

IUPAC2-[[1-(2,6-dichlorophenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethanone
SMILESCN1CCN(C2CCN(C(=O)COCC3CCCN3S(=O)(=O)c3c(Cl)cccc3Cl)CC2)CC1
InChIInChI=1S/C23H34Cl2N4O4S/c1-26-12-14-27(15-13-26)18-7-10-28(11-8-18)22(30)17-33-16-19-4-3-9-29(19)34(31,32)23-20(24)5-2-6-21(23)25/h2,5-6,18-19H,3-4,7-17H2,1H3
InChIKeyLTKRKWDRHQYZMD-UHFFFAOYSA-N
MW533.52 g/mol
LogP2.40
Rot. Bonds7

About 2-[[1-(2,6-dichlorophenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethanone

2-[[1-(2,6-dichlorophenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethanone (PubChem CID 67454318) has the molecular formula C23H34Cl2N4O4S and a molecular weight of 533.52 g/mol. Its IUPAC name is 2-[[1-(2,6-dichlorophenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[[1-(2,6-dichlorophenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethanone
PubChem CID67454318
Molecular FormulaC23H34Cl2N4O4S
Molecular Weight533.52 g/mol
Exact Mass532.17
IUPAC Name2-[[1-(2,6-dichlorophenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethanone
SMILESCN1CCN(C2CCN(C(=O)COCC3CCCN3S(=O)(=O)c3c(Cl)cccc3Cl)CC2)CC1
InChIInChI=1S/C23H34Cl2N4O4S/c1-26-12-14-27(15-13-26)18-7-10-28(11-8-18)22(30)17-33-16-19-4-3-9-29(19)34(31,32)23-20(24)5-2-6-21(23)25/h2,5-6,18-19H,3-4,7-17H2,1H3
InChIKeyLTKRKWDRHQYZMD-UHFFFAOYSA-N
XLogP2.40
TPSA73.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.52
LogP ≤ 52.40
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-[3-(dimethylamino)propyl]piperazin-1-yl]ethanone
CID 67454837
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]acetic acid
CID 59746470
2-[(1-naphthalen-1-ylsulfonylpiperidin-2-yl)methoxy]-1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethanone
CID 24945731
2-[(1-naphthalen-1-ylsulfonylpiperidin-2-yl)methoxy]-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone
CID 142700020
2-[[(2S)-1-(2,4-dichloro-6-methylphenyl)sulfonyl-4,4-difluoropiperidin-2-yl]methoxy]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethanone
CID 91419119
2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-(4-morpholin-4-ylpiperidin-1-yl)ethanone
CID 67454278
2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-4-methylpiperazin-2-yl]methoxy]-1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethanone
CID 71165938
1-[4-(azonan-1-yl)piperidin-1-yl]-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-4-methylpiperazin-2-yl]methoxy]ethanone
CID 143534348
1-[3-[(2R)-1-(2-chloro-6-methylphenyl)sulfonylpyrrolidin-2-yl]propylsulfonyl]-4-(1-methylpiperidin-4-yl)piperazine
CID 46204353
1-[3-[1-(2-chloro-6-methylphenyl)sulfonylpyrrolidin-2-yl]propylsulfonyl]-4-(1-methylpiperidin-4-yl)piperazine
CID 66754918
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[[1-(2,4,6-trichlorophenyl)sulfonylpyrrolidin-2-yl]methoxy]ethanone
CID 67455485

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2,6-dichlorophenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethanone?
The IUPAC name of 2-[[1-(2,6-dichlorophenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethanone (CID 67454318) is 2-[[1-(2,6-dichlorophenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-[[1-(2,6-dichlorophenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-[[1-(2,6-dichlorophenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethanone is CN1CCN(C2CCN(C(=O)COCC3CCCN3S(=O)(=O)c3c(Cl)cccc3Cl)CC2)CC1.
What is the InChIKey of 2-[[1-(2,6-dichlorophenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethanone?
The InChIKey is LTKRKWDRHQYZMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34Cl2N4O4S/c1-26-12-14-27(15-13-26)18-7-10-28(11-8-18)22(30)17-33-16-19-4-3-9-29(19)34(31,32)23-20(24)5-2-6-21(23)25/h2,5-6,18-19H,3-4,7-17H2,1H3.
What are the key properties of 2-[[1-(2,6-dichlorophenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethanone?
2-[[1-(2,6-dichlorophenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethanone has a molecular weight of 533.52 g/mol, XLogP of 2.40, 7 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-(4-methylpiperazin-1-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 67454318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).