1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[[1-(2,4,6-trichlorophenyl)sulfonylpyrrolidin-2-yl]methoxy]ethanone

C24H28Cl3N3O5S — CID 67455485

IUPAC1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[[1-(2,4,6-trichlorophenyl)sulfonylpyrrolidin-2-yl]methoxy]ethanone
SMILESCOc1ccc(N2CCN(C(=O)COCC3CCCN3S(=O)(=O)c3c(Cl)cc(Cl)cc3Cl)CC2)cc1
InChIInChI=1S/C24H28Cl3N3O5S/c1-34-20-6-4-18(5-7-20)28-9-11-29(12-10-28)23(31)16-35-15-19-3-2-8-30(19)36(32,33)24-21(26)13-17(25)14-22(24)27/h4-7,13-14,19H,2-3,8-12,15-16H2,1H3
InChIKeyNZRPPZMMHAPCNW-UHFFFAOYSA-N
MW576.93 g/mol
LogP4.17
Rot. Bonds8

About 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[[1-(2,4,6-trichlorophenyl)sulfonylpyrrolidin-2-yl]methoxy]ethanone

1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[[1-(2,4,6-trichlorophenyl)sulfonylpyrrolidin-2-yl]methoxy]ethanone (PubChem CID 67455485) has the molecular formula C24H28Cl3N3O5S and a molecular weight of 576.93 g/mol. Its IUPAC name is 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[[1-(2,4,6-trichlorophenyl)sulfonylpyrrolidin-2-yl]methoxy]ethanone.

Molecular Properties

Compound Name1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[[1-(2,4,6-trichlorophenyl)sulfonylpyrrolidin-2-yl]methoxy]ethanone
PubChem CID67455485
Molecular FormulaC24H28Cl3N3O5S
Molecular Weight576.93 g/mol
Exact Mass575.08
IUPAC Name1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[[1-(2,4,6-trichlorophenyl)sulfonylpyrrolidin-2-yl]methoxy]ethanone
SMILESCOc1ccc(N2CCN(C(=O)COCC3CCCN3S(=O)(=O)c3c(Cl)cc(Cl)cc3Cl)CC2)cc1
InChIInChI=1S/C24H28Cl3N3O5S/c1-34-20-6-4-18(5-7-20)28-9-11-29(12-10-28)23(31)16-35-15-19-3-2-8-30(19)36(32,33)24-21(26)13-17(25)14-22(24)27/h4-7,13-14,19H,2-3,8-12,15-16H2,1H3
InChIKeyNZRPPZMMHAPCNW-UHFFFAOYSA-N
XLogP4.17
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.93
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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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-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-(4-morpholin-4-ylpiperidin-1-yl)ethanone
CID 67454278
2-[[1-(2,6-dichlorophenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-[3-(dimethylamino)propyl]piperazin-1-yl]ethanone
CID 67454837
2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-(2-phenylethyl)piperazin-1-yl]ethanone
CID 68782081
2-methoxy-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 60637810
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
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
2-[[(3S)-4-(2,4-dichloro-6-methylphenyl)sulfonylmorpholin-3-yl]methoxy]-1-[4-(3-pyrrolidin-1-ylpropyl)piperazin-1-yl]ethanone
CID 90733422

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[[1-(2,4,6-trichlorophenyl)sulfonylpyrrolidin-2-yl]methoxy]ethanone?
The IUPAC name of 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[[1-(2,4,6-trichlorophenyl)sulfonylpyrrolidin-2-yl]methoxy]ethanone (CID 67455485) is 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[[1-(2,4,6-trichlorophenyl)sulfonylpyrrolidin-2-yl]methoxy]ethanone.
What is the SMILES notation for 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[[1-(2,4,6-trichlorophenyl)sulfonylpyrrolidin-2-yl]methoxy]ethanone?
The canonical SMILES for 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[[1-(2,4,6-trichlorophenyl)sulfonylpyrrolidin-2-yl]methoxy]ethanone is COc1ccc(N2CCN(C(=O)COCC3CCCN3S(=O)(=O)c3c(Cl)cc(Cl)cc3Cl)CC2)cc1.
What is the InChIKey of 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[[1-(2,4,6-trichlorophenyl)sulfonylpyrrolidin-2-yl]methoxy]ethanone?
The InChIKey is NZRPPZMMHAPCNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28Cl3N3O5S/c1-34-20-6-4-18(5-7-20)28-9-11-29(12-10-28)23(31)16-35-15-19-3-2-8-30(19)36(32,33)24-21(26)13-17(25)14-22(24)27/h4-7,13-14,19H,2-3,8-12,15-16H2,1H3.
What are the key properties of 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[[1-(2,4,6-trichlorophenyl)sulfonylpyrrolidin-2-yl]methoxy]ethanone?
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[[1-(2,4,6-trichlorophenyl)sulfonylpyrrolidin-2-yl]methoxy]ethanone has a molecular weight of 576.93 g/mol, XLogP of 4.17, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[[1-(2,4,6-trichlorophenyl)sulfonylpyrrolidin-2-yl]methoxy]ethanone is sourced from PubChem (CID 67455485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).