1-[2-(3,5-dichlorophenoxy)-5-methylphenyl]sulfonyl-4-piperidin-1-ylpiperidine;formaldehyde;methanol

C25H34Cl2N2O5S — CID 142218955

IUPAC1-[2-(3,5-dichlorophenoxy)-5-methylphenyl]sulfonyl-4-piperidin-1-ylpiperidine;formaldehyde;methanol
SMILESC=O.CO.Cc1ccc(Oc2cc(Cl)cc(Cl)c2)c(S(=O)(=O)N2CCC(N3CCCCC3)CC2)c1
InChIInChI=1S/C23H28Cl2N2O3S.CH4O.CH2O/c1-17-5-6-22(30-21-15-18(24)14-19(25)16-21)23(13-17)31(28,29)27-11-7-20(8-12-27)26-9-3-2-4-10-26;2*1-2/h5-6,13-16,20H,2-4,7-12H2,1H3;2H,1H3;1H2
InChIKeyFZYFPNUGZWMJAC-UHFFFAOYSA-N
MW545.53 g/mol
LogP5.16
Rot. Bonds5

About 1-[2-(3,5-dichlorophenoxy)-5-methylphenyl]sulfonyl-4-piperidin-1-ylpiperidine;formaldehyde;methanol

1-[2-(3,5-dichlorophenoxy)-5-methylphenyl]sulfonyl-4-piperidin-1-ylpiperidine;formaldehyde;methanol (PubChem CID 142218955) has the molecular formula C25H34Cl2N2O5S and a molecular weight of 545.53 g/mol. Its IUPAC name is 1-[2-(3,5-dichlorophenoxy)-5-methylphenyl]sulfonyl-4-piperidin-1-ylpiperidine;formaldehyde;methanol.

Molecular Properties

Compound Name1-[2-(3,5-dichlorophenoxy)-5-methylphenyl]sulfonyl-4-piperidin-1-ylpiperidine;formaldehyde;methanol
PubChem CID142218955
Molecular FormulaC25H34Cl2N2O5S
Molecular Weight545.53 g/mol
Exact Mass544.16
IUPAC Name1-[2-(3,5-dichlorophenoxy)-5-methylphenyl]sulfonyl-4-piperidin-1-ylpiperidine;formaldehyde;methanol
SMILESC=O.CO.Cc1ccc(Oc2cc(Cl)cc(Cl)c2)c(S(=O)(=O)N2CCC(N3CCCCC3)CC2)c1
InChIInChI=1S/C23H28Cl2N2O3S.CH4O.CH2O/c1-17-5-6-22(30-21-15-18(24)14-19(25)16-21)23(13-17)31(28,29)27-11-7-20(8-12-27)26-9-3-2-4-10-26;2*1-2/h5-6,13-16,20H,2-4,7-12H2,1H3;2H,1H3;1H2
InChIKeyFZYFPNUGZWMJAC-UHFFFAOYSA-N
XLogP5.16
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.53
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[2-(3,5-dichlorophenoxy)-5-methylphenyl]sulfonylpiperazin-1-yl]ethanone
CID 90740064
2-(3,5-dichlorophenoxy)-5-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfonylbenzonitrile
CID 69341796
(2S)-1-[1-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonylpiperidin-4-yl]pyrrolidine-2-carboxylic acid
CID 59208284
3-(4-cyclohexylpiperazin-1-yl)sulfonyl-4-(2,5-dimethylphenoxy)aniline
CID 89022729
cyclohexyl-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 110347019
1-cyclopentyl-4-[2-(3,5-dimethylphenoxy)-5-nitrophenyl]sulfonylpiperazine
CID 59260936
1-cyclohexyl-4-[2-(2,5-dimethylphenoxy)-5-nitrosophenyl]sulfonylpiperazine
CID 89020166
1,4-bis[(2-methoxy-5-methylphenyl)sulfonyl]piperazine
CID 1125110
1-(5-chloro-2-methoxyphenyl)sulfonyl-4-(3-methoxypyrrolidin-1-yl)piperidine
CID 134161125
4-(3,5-dichlorophenoxy)-3-[3-[(2,5-dihydroxypyrrol-1-yl)methyl]-4-pyrrolidin-1-ylpiperidin-1-yl]sulfonylbenzonitrile
CID 91002257
1-(2-ethoxy-5-methylphenyl)sulfonyl-4-methylpiperidine
CID 47000966
1-(5-chloro-2-methoxyphenyl)sulfonylpiperidine
CID 757936

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-dichlorophenoxy)-5-methylphenyl]sulfonyl-4-piperidin-1-ylpiperidine;formaldehyde;methanol?
The IUPAC name of 1-[2-(3,5-dichlorophenoxy)-5-methylphenyl]sulfonyl-4-piperidin-1-ylpiperidine;formaldehyde;methanol (CID 142218955) is 1-[2-(3,5-dichlorophenoxy)-5-methylphenyl]sulfonyl-4-piperidin-1-ylpiperidine;formaldehyde;methanol.
What is the SMILES notation for 1-[2-(3,5-dichlorophenoxy)-5-methylphenyl]sulfonyl-4-piperidin-1-ylpiperidine;formaldehyde;methanol?
The canonical SMILES for 1-[2-(3,5-dichlorophenoxy)-5-methylphenyl]sulfonyl-4-piperidin-1-ylpiperidine;formaldehyde;methanol is C=O.CO.Cc1ccc(Oc2cc(Cl)cc(Cl)c2)c(S(=O)(=O)N2CCC(N3CCCCC3)CC2)c1.
What is the InChIKey of 1-[2-(3,5-dichlorophenoxy)-5-methylphenyl]sulfonyl-4-piperidin-1-ylpiperidine;formaldehyde;methanol?
The InChIKey is FZYFPNUGZWMJAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28Cl2N2O3S.CH4O.CH2O/c1-17-5-6-22(30-21-15-18(24)14-19(25)16-21)23(13-17)31(28,29)27-11-7-20(8-12-27)26-9-3-2-4-10-26;2*1-2/h5-6,13-16,20H,2-4,7-12H2,1H3;2H,1H3;1H2.
What are the key properties of 1-[2-(3,5-dichlorophenoxy)-5-methylphenyl]sulfonyl-4-piperidin-1-ylpiperidine;formaldehyde;methanol?
1-[2-(3,5-dichlorophenoxy)-5-methylphenyl]sulfonyl-4-piperidin-1-ylpiperidine;formaldehyde;methanol has a molecular weight of 545.53 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-dichlorophenoxy)-5-methylphenyl]sulfonyl-4-piperidin-1-ylpiperidine;formaldehyde;methanol is sourced from PubChem (CID 142218955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).