3-(3-chloro-4-methoxyphenyl)-1-[4-[[5-(4-methylsulfonylphenyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]propan-1-one

C28H31ClN2O5S — CID 25100156

IUPAC3-(3-chloro-4-methoxyphenyl)-1-[4-[[5-(4-methylsulfonylphenyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCC(COc3ccc(-c4ccc(S(C)(=O)=O)cc4)cn3)CC2)cc1Cl
InChIInChI=1S/C28H31ClN2O5S/c1-35-26-10-3-20(17-25(26)29)4-12-28(32)31-15-13-21(14-16-31)19-36-27-11-7-23(18-30-27)22-5-8-24(9-6-22)37(2,33)34/h3,5-11,17-18,21H,4,12-16,19H2,1-2H3
InChIKeyUWKAUNWQRYHWEQ-UHFFFAOYSA-N
MW543.09 g/mol
LogP5.06
Rot. Bonds9

About 3-(3-chloro-4-methoxyphenyl)-1-[4-[[5-(4-methylsulfonylphenyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]propan-1-one

3-(3-chloro-4-methoxyphenyl)-1-[4-[[5-(4-methylsulfonylphenyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]propan-1-one (PubChem CID 25100156) has the molecular formula C28H31ClN2O5S and a molecular weight of 543.09 g/mol. Its IUPAC name is 3-(3-chloro-4-methoxyphenyl)-1-[4-[[5-(4-methylsulfonylphenyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3-chloro-4-methoxyphenyl)-1-[4-[[5-(4-methylsulfonylphenyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]propan-1-one
PubChem CID25100156
Molecular FormulaC28H31ClN2O5S
Molecular Weight543.09 g/mol
Exact Mass542.16
IUPAC Name3-(3-chloro-4-methoxyphenyl)-1-[4-[[5-(4-methylsulfonylphenyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCC(COc3ccc(-c4ccc(S(C)(=O)=O)cc4)cn3)CC2)cc1Cl
InChIInChI=1S/C28H31ClN2O5S/c1-35-26-10-3-20(17-25(26)29)4-12-28(32)31-15-13-21(14-16-31)19-36-27-11-7-23(18-30-27)22-5-8-24(9-6-22)37(2,33)34/h3,5-11,17-18,21H,4,12-16,19H2,1-2H3
InChIKeyUWKAUNWQRYHWEQ-UHFFFAOYSA-N
XLogP5.06
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.09
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[[5-(4-methylsulfonylphenyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]-pyridin-2-ylmethanone
CID 25100625
3-(3-chloro-4-methoxyphenyl)-1-(4-methylpiperazin-1-yl)propan-1-one
CID 60712683
N-[1-[2-(3-chloro-4-methoxyphenyl)acetyl]piperidin-4-yl]-4-methylbenzenesulfonamide
CID 50823518
(3S,4S)-1-[3-(3-chloro-4-methoxyphenyl)propanoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 120953263
4-[3-(3-chloro-4-methoxyphenyl)propanoyl]morpholine-2-carboxylic acid
CID 119239847
1-(4-aminopiperidin-1-yl)-3-(3-fluoro-4-methoxyphenyl)propan-1-one
CID 119373451
1-(4-aminopiperidin-1-yl)-3-(3-fluoro-4-methoxyphenyl)propan-1-one;hydrochloride
CID 119373450
3-(3-fluoro-4-methoxyphenyl)-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride
CID 119543300
4-[[[5-(4-methylsulfonylphenyl)-2-pyridinyl]amino]methyl]piperidine-1-carboxylic acid
CID 68862512
N-[1-[3-(4-ethoxy-3-methoxyphenyl)propanoyl]piperidin-4-yl]propanamide
CID 108556122
1-[3-(3-chloro-4-methoxyphenyl)sulfonylpropanoyl]piperidine-4-carbonitrile
CID 110409851
3-(3-bromo-4-methoxyphenyl)-1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]propan-1-one
CID 90589647

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methoxyphenyl)-1-[4-[[5-(4-methylsulfonylphenyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(3-chloro-4-methoxyphenyl)-1-[4-[[5-(4-methylsulfonylphenyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]propan-1-one (CID 25100156) is 3-(3-chloro-4-methoxyphenyl)-1-[4-[[5-(4-methylsulfonylphenyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3-chloro-4-methoxyphenyl)-1-[4-[[5-(4-methylsulfonylphenyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(3-chloro-4-methoxyphenyl)-1-[4-[[5-(4-methylsulfonylphenyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]propan-1-one is COc1ccc(CCC(=O)N2CCC(COc3ccc(-c4ccc(S(C)(=O)=O)cc4)cn3)CC2)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-methoxyphenyl)-1-[4-[[5-(4-methylsulfonylphenyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]propan-1-one?
The InChIKey is UWKAUNWQRYHWEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN2O5S/c1-35-26-10-3-20(17-25(26)29)4-12-28(32)31-15-13-21(14-16-31)19-36-27-11-7-23(18-30-27)22-5-8-24(9-6-22)37(2,33)34/h3,5-11,17-18,21H,4,12-16,19H2,1-2H3.
What are the key properties of 3-(3-chloro-4-methoxyphenyl)-1-[4-[[5-(4-methylsulfonylphenyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]propan-1-one?
3-(3-chloro-4-methoxyphenyl)-1-[4-[[5-(4-methylsulfonylphenyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]propan-1-one has a molecular weight of 543.09 g/mol, XLogP of 5.06, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methoxyphenyl)-1-[4-[[5-(4-methylsulfonylphenyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 25100156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).