2-[[1-(2,6-dichlorophenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-1-yl]ethanone

C25H34Cl2N4O4S — CID 67454411

IUPAC2-[[1-(2,6-dichlorophenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-1-yl]ethanone
SMILESCc1ccc(C)n1CCN1CCN(C(=O)COCC2CCCN2S(=O)(=O)c2c(Cl)cccc2Cl)CC1
InChIInChI=1S/C25H34Cl2N4O4S/c1-19-8-9-20(2)30(19)16-13-28-11-14-29(15-12-28)24(32)18-35-17-21-5-4-10-31(21)36(33,34)25-22(26)6-3-7-23(25)27/h3,6-9,21H,4-5,10-18H2,1-2H3
InChIKeyBDMIDZCLVDBCBX-UHFFFAOYSA-N
MW557.54 g/mol
LogP3.43
Rot. Bonds9

About 2-[[1-(2,6-dichlorophenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-1-yl]ethanone

2-[[1-(2,6-dichlorophenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-1-yl]ethanone (PubChem CID 67454411) has the molecular formula C25H34Cl2N4O4S and a molecular weight of 557.54 g/mol. Its IUPAC name is 2-[[1-(2,6-dichlorophenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[[1-(2,6-dichlorophenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-1-yl]ethanone
PubChem CID67454411
Molecular FormulaC25H34Cl2N4O4S
Molecular Weight557.54 g/mol
Exact Mass556.17
IUPAC Name2-[[1-(2,6-dichlorophenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-1-yl]ethanone
SMILESCc1ccc(C)n1CCN1CCN(C(=O)COCC2CCCN2S(=O)(=O)c2c(Cl)cccc2Cl)CC1
InChIInChI=1S/C25H34Cl2N4O4S/c1-19-8-9-20(2)30(19)16-13-28-11-14-29(15-12-28)24(32)18-35-17-21-5-4-10-31(21)36(33,34)25-22(26)6-3-7-23(25)27/h3,6-9,21H,4-5,10-18H2,1-2H3
InChIKeyBDMIDZCLVDBCBX-UHFFFAOYSA-N
XLogP3.43
TPSA75.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.54
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2,6-dichlorophenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-[[1-(2,6-dichlorophenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-1-yl]ethanone (CID 67454411) is 2-[[1-(2,6-dichlorophenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[[1-(2,6-dichlorophenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-[[1-(2,6-dichlorophenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-1-yl]ethanone is Cc1ccc(C)n1CCN1CCN(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-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-1-yl]ethanone?
The InChIKey is BDMIDZCLVDBCBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34Cl2N4O4S/c1-19-8-9-20(2)30(19)16-13-28-11-14-29(15-12-28)24(32)18-35-17-21-5-4-10-31(21)36(33,34)25-22(26)6-3-7-23(25)27/h3,6-9,21H,4-5,10-18H2,1-2H3.
What are the key properties of 2-[[1-(2,6-dichlorophenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-1-yl]ethanone?
2-[[1-(2,6-dichlorophenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-1-yl]ethanone has a molecular weight of 557.54 g/mol, XLogP of 3.43, 9 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-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 67454411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).