1-[4-(cyclohexylmethyl)piperazin-1-yl]-2-[[1-(3,4-dichlorophenyl)sulfonylpiperidin-2-yl]methoxy]ethanone

C25H37Cl2N3O4S — CID 67453377

IUPAC1-[4-(cyclohexylmethyl)piperazin-1-yl]-2-[[1-(3,4-dichlorophenyl)sulfonylpiperidin-2-yl]methoxy]ethanone
SMILESO=C(COCC1CCCCN1S(=O)(=O)c1ccc(Cl)c(Cl)c1)N1CCN(CC2CCCCC2)CC1
InChIInChI=1S/C25H37Cl2N3O4S/c26-23-10-9-22(16-24(23)27)35(32,33)30-11-5-4-8-21(30)18-34-19-25(31)29-14-12-28(13-15-29)17-20-6-2-1-3-7-20/h9-10,16,20-21H,1-8,11-15,17-19H2
InChIKeyVILUFDZSNZPRCA-UHFFFAOYSA-N
MW546.56 g/mol
LogP4.28
Rot. Bonds8

About 1-[4-(cyclohexylmethyl)piperazin-1-yl]-2-[[1-(3,4-dichlorophenyl)sulfonylpiperidin-2-yl]methoxy]ethanone

1-[4-(cyclohexylmethyl)piperazin-1-yl]-2-[[1-(3,4-dichlorophenyl)sulfonylpiperidin-2-yl]methoxy]ethanone (PubChem CID 67453377) has the molecular formula C25H37Cl2N3O4S and a molecular weight of 546.56 g/mol. Its IUPAC name is 1-[4-(cyclohexylmethyl)piperazin-1-yl]-2-[[1-(3,4-dichlorophenyl)sulfonylpiperidin-2-yl]methoxy]ethanone.

Molecular Properties

Compound Name1-[4-(cyclohexylmethyl)piperazin-1-yl]-2-[[1-(3,4-dichlorophenyl)sulfonylpiperidin-2-yl]methoxy]ethanone
PubChem CID67453377
Molecular FormulaC25H37Cl2N3O4S
Molecular Weight546.56 g/mol
Exact Mass545.19
IUPAC Name1-[4-(cyclohexylmethyl)piperazin-1-yl]-2-[[1-(3,4-dichlorophenyl)sulfonylpiperidin-2-yl]methoxy]ethanone
SMILESO=C(COCC1CCCCN1S(=O)(=O)c1ccc(Cl)c(Cl)c1)N1CCN(CC2CCCCC2)CC1
InChIInChI=1S/C25H37Cl2N3O4S/c26-23-10-9-22(16-24(23)27)35(32,33)30-11-5-4-8-21(30)18-34-19-25(31)29-14-12-28(13-15-29)17-20-6-2-1-3-7-20/h9-10,16,20-21H,1-8,11-15,17-19H2
InChIKeyVILUFDZSNZPRCA-UHFFFAOYSA-N
XLogP4.28
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.56
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-(cyclohexylmethyl)piperazin-1-yl]-2-[[1-(3,4-dichlorophenyl)sulfonylpiperidin-2-yl]methoxy]ethanone with MolForge

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Related Compounds

2-[[1-(3,4-dichlorophenyl)sulfonylpiperidin-2-yl]methoxy]-1-[4-(2-methoxyethyl)piperazin-1-yl]ethanone
CID 24944730
2-[[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-2-yl]methoxy]acetic acid
CID 69319727
1-(3,4-dichlorophenyl)sulfonyl-2-(methoxymethyl)pyrrolidine
CID 3718020
2-[[1-(2,6-dichlorophenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-1-yl]ethanone
CID 67454411
1-(4-benzyl-4-hydroxypiperidin-1-yl)-2-[[1-(4-chlorophenyl)sulfonylpiperidin-2-yl]methoxy]ethanone
CID 25010342
2-[[1-(2,6-dichlorophenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-[3-(dimethylamino)propyl]piperazin-1-yl]ethanone
CID 67454837
2-[[1-(2,3-dichlorophenyl)sulfonylpiperidin-2-yl]methoxy]-1-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]ethanone
CID 25114297
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[[1-(2,4,6-trichlorophenyl)sulfonylpyrrolidin-2-yl]methoxy]ethanone
CID 67455485
1-[4-(cyclohexylmethyl)piperazin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one
CID 55987188
2-[[1-(2,6-dichlorophenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethanone
CID 67454318
2-[[(2S)-1-(2,3-dichlorophenyl)sulfonylpiperidin-2-yl]methoxy]acetic acid
CID 129385003
2-chloro-4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid
CID 107215234

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyclohexylmethyl)piperazin-1-yl]-2-[[1-(3,4-dichlorophenyl)sulfonylpiperidin-2-yl]methoxy]ethanone?
The IUPAC name of 1-[4-(cyclohexylmethyl)piperazin-1-yl]-2-[[1-(3,4-dichlorophenyl)sulfonylpiperidin-2-yl]methoxy]ethanone (CID 67453377) is 1-[4-(cyclohexylmethyl)piperazin-1-yl]-2-[[1-(3,4-dichlorophenyl)sulfonylpiperidin-2-yl]methoxy]ethanone.
What is the SMILES notation for 1-[4-(cyclohexylmethyl)piperazin-1-yl]-2-[[1-(3,4-dichlorophenyl)sulfonylpiperidin-2-yl]methoxy]ethanone?
The canonical SMILES for 1-[4-(cyclohexylmethyl)piperazin-1-yl]-2-[[1-(3,4-dichlorophenyl)sulfonylpiperidin-2-yl]methoxy]ethanone is O=C(COCC1CCCCN1S(=O)(=O)c1ccc(Cl)c(Cl)c1)N1CCN(CC2CCCCC2)CC1.
What is the InChIKey of 1-[4-(cyclohexylmethyl)piperazin-1-yl]-2-[[1-(3,4-dichlorophenyl)sulfonylpiperidin-2-yl]methoxy]ethanone?
The InChIKey is VILUFDZSNZPRCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37Cl2N3O4S/c26-23-10-9-22(16-24(23)27)35(32,33)30-11-5-4-8-21(30)18-34-19-25(31)29-14-12-28(13-15-29)17-20-6-2-1-3-7-20/h9-10,16,20-21H,1-8,11-15,17-19H2.
What are the key properties of 1-[4-(cyclohexylmethyl)piperazin-1-yl]-2-[[1-(3,4-dichlorophenyl)sulfonylpiperidin-2-yl]methoxy]ethanone?
1-[4-(cyclohexylmethyl)piperazin-1-yl]-2-[[1-(3,4-dichlorophenyl)sulfonylpiperidin-2-yl]methoxy]ethanone has a molecular weight of 546.56 g/mol, XLogP of 4.28, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyclohexylmethyl)piperazin-1-yl]-2-[[1-(3,4-dichlorophenyl)sulfonylpiperidin-2-yl]methoxy]ethanone is sourced from PubChem (CID 67453377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).